carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal

C107H117O16- — CID 160637247

IUPACcarbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal
SMILESC.C.C.C.C#Cc1ccccc1.C=CC=O.O=C(CC(=O)OCc1ccccc1)OCc1ccccc1.O=C(O)CC1CCC(O)C1c1ccccc1.O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C1CCC(=O)C1c1ccccc1.O=C1CCC=C1c1ccccc1.O=C1CCC=C1c1ccccc1.O=CCCC#Cc1ccccc1.[CH3-]
InChIInChI=1S/C28H26O5.C17H16O4.C13H16O3.3C11H10O.C8H6.C3H4O.4CH4.CH3/c29-24-17-16-23(25(24)22-14-8-3-9-15-22)26(27(30)32-18-20-10-4-1-5-11-20)28(31)33-19-21-12-6-2-7-13-21;18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15;14-11-7-6-10(8-12(15)16)13(11)9-4-2-1-3-5-9;2*12-11-8-4-7-10(11)9-5-2-1-3-6-9;12-10-6-2-5-9-11-7-3-1-4-8-11;1-2-8-6-4-3-5-7-8;1-2-3-4;;;;;/h1-15,23,25-26H,16-19H2;1-10H,11-13H2;1-5,10-11,13-14H,6-8H2,(H,15,16);2*1-3,5-7H,4,8H2;1,3-4,7-8,10H,2,6H2;1,3-7H;2-3H,1H2;4*1H4;1H3/q;;;;;;;;;;;;-1
InChIKeyRIRTXAKMCYVJDB-UHFFFAOYSA-N
MW1659.10 g/mol
LogP21.65
Rot. Bonds22

About carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal

carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal (PubChem CID 160637247) has the molecular formula C107H117O16- and a molecular weight of 1659.10 g/mol. Its IUPAC name is carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal.

Molecular Properties

Compound Namecarbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal
PubChem CID160637247
Molecular FormulaC107H117O16-
Molecular Weight1659.10 g/mol
Exact Mass1657.83
IUPAC Namecarbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal
SMILESC.C.C.C.C#Cc1ccccc1.C=CC=O.O=C(CC(=O)OCc1ccccc1)OCc1ccccc1.O=C(O)CC1CCC(O)C1c1ccccc1.O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C1CCC(=O)C1c1ccccc1.O=C1CCC=C1c1ccccc1.O=C1CCC=C1c1ccccc1.O=CCCC#Cc1ccccc1.[CH3-]
InChIInChI=1S/C28H26O5.C17H16O4.C13H16O3.3C11H10O.C8H6.C3H4O.4CH4.CH3/c29-24-17-16-23(25(24)22-14-8-3-9-15-22)26(27(30)32-18-20-10-4-1-5-11-20)28(31)33-19-21-12-6-2-7-13-21;18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15;14-11-7-6-10(8-12(15)16)13(11)9-4-2-1-3-5-9;2*12-11-8-4-7-10(11)9-5-2-1-3-6-9;12-10-6-2-5-9-11-7-3-1-4-8-11;1-2-8-6-4-3-5-7-8;1-2-3-4;;;;;/h1-15,23,25-26H,16-19H2;1-10H,11-13H2;1-5,10-11,13-14H,6-8H2,(H,15,16);2*1-3,5-7H,4,8H2;1,3-4,7-8,10H,2,6H2;1,3-7H;2-3H,1H2;4*1H4;1H3/q;;;;;;;;;;;;-1
InChIKeyRIRTXAKMCYVJDB-UHFFFAOYSA-N
XLogP21.65
TPSA248.08 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001659.10
LogP ≤ 521.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal?
The IUPAC name of carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal (CID 160637247) is carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal.
What is the SMILES notation for carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal?
The canonical SMILES for carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal is C.C.C.C.C#Cc1ccccc1.C=CC=O.O=C(CC(=O)OCc1ccccc1)OCc1ccccc1.O=C(O)CC1CCC(O)C1c1ccccc1.O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C1CCC(=O)C1c1ccccc1.O=C1CCC=C1c1ccccc1.O=C1CCC=C1c1ccccc1.O=CCCC#Cc1ccccc1.[CH3-].
What is the InChIKey of carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal?
The InChIKey is RIRTXAKMCYVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5.C17H16O4.C13H16O3.3C11H10O.C8H6.C3H4O.4CH4.CH3/c29-24-17-16-23(25(24)22-14-8-3-9-15-22)26(27(30)32-18-20-10-4-1-5-11-20)28(31)33-19-21-12-6-2-7-13-21;18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15;14-11-7-6-10(8-12(15)16)13(11)9-4-2-1-3-5-9;2*12-11-8-4-7-10(11)9-5-2-1-3-6-9;12-10-6-2-5-9-11-7-3-1-4-8-11;1-2-8-6-4-3-5-7-8;1-2-3-4;;;;;/h1-15,23,25-26H,16-19H2;1-10H,11-13H2;1-5,10-11,13-14H,6-8H2,(H,15,16);2*1-3,5-7H,4,8H2;1,3-4,7-8,10H,2,6H2;1,3-7H;2-3H,1H2;4*1H4;1H3/q;;;;;;;;;;;;-1.
What are the key properties of carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal?
carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal has a molecular weight of 1659.10 g/mol, XLogP of 21.65, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dibenzyl 2-(3-oxo-2-phenylcyclopentyl)propanedioate;dibenzyl propanedioate;ethynylbenzene;2-(3-hydroxy-2-phenylcyclopentyl)acetic acid;methane;bis(2-phenylcyclopent-2-en-1-one);5-phenylpent-4-ynal;prop-2-enal is sourced from PubChem (CID 160637247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).