dibutyl 2-(cyclopentylmethylidene)propanedioate

C17H28O4 — CID 90311475

IUPACdibutyl 2-(cyclopentylmethylidene)propanedioate
SMILESCCCCOC(=O)C(=CC1CCCC1)C(=O)OCCCC
InChIInChI=1S/C17H28O4/c1-3-5-11-20-16(18)15(13-14-9-7-8-10-14)17(19)21-12-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyYOLCXTQAQRIACB-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.79
Rot. Bonds9

About dibutyl 2-(cyclopentylmethylidene)propanedioate

dibutyl 2-(cyclopentylmethylidene)propanedioate (PubChem CID 90311475) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is dibutyl 2-(cyclopentylmethylidene)propanedioate.

Molecular Properties

Compound Namedibutyl 2-(cyclopentylmethylidene)propanedioate
PubChem CID90311475
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namedibutyl 2-(cyclopentylmethylidene)propanedioate
SMILESCCCCOC(=O)C(=CC1CCCC1)C(=O)OCCCC
InChIInChI=1S/C17H28O4/c1-3-5-11-20-16(18)15(13-14-9-7-8-10-14)17(19)21-12-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyYOLCXTQAQRIACB-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

butyl 3-cyclohexyl-2-methylprop-2-enoate
CID 67443261
butyl (E)-3-cyclohexyl-2-methylprop-2-enoate
CID 87402631
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
dipentyl 2-ethylidenepropanedioate
CID 151511130
ethyl (2E)-2-(cyclohexylmethylidene)hexanoate
CID 10752447
2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid
CID 137373680
butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
CID 175495234
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307
ethyl 3-(cyclopentylmethylidene)heptanoate
CID 71386330
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
ethyl (E)-2-chloro-3-cyclopentylprop-2-enoate
CID 100936979

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(cyclopentylmethylidene)propanedioate?
The IUPAC name of dibutyl 2-(cyclopentylmethylidene)propanedioate (CID 90311475) is dibutyl 2-(cyclopentylmethylidene)propanedioate.
What is the SMILES notation for dibutyl 2-(cyclopentylmethylidene)propanedioate?
The canonical SMILES for dibutyl 2-(cyclopentylmethylidene)propanedioate is CCCCOC(=O)C(=CC1CCCC1)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(cyclopentylmethylidene)propanedioate?
The InChIKey is YOLCXTQAQRIACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-5-11-20-16(18)15(13-14-9-7-8-10-14)17(19)21-12-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of dibutyl 2-(cyclopentylmethylidene)propanedioate?
dibutyl 2-(cyclopentylmethylidene)propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(cyclopentylmethylidene)propanedioate is sourced from PubChem (CID 90311475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).