propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

C27H44O5 — CID 90965118

IUPACpropan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@H]2C=CC(=O)[C@@H]2CC=CCCCC(=O)OC(C)C)OCCO1
InChIInChI=1S/C27H44O5/c1-4-5-6-9-12-18-27(30-20-21-31-27)19-17-23-15-16-25(28)24(23)13-10-7-8-11-14-26(29)32-22(2)3/h7,10,15-16,22-24H,4-6,8-9,11-14,17-21H2,1-3H3/t23-,24-/m1/s1
InChIKeyIUZBXZZGMFPWCE-DNQXCXABSA-N
MW448.64 g/mol
LogP6.31
Rot. Bonds16

About propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 90965118) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID90965118
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Namepropan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@H]2C=CC(=O)[C@@H]2CC=CCCCC(=O)OC(C)C)OCCO1
InChIInChI=1S/C27H44O5/c1-4-5-6-9-12-18-27(30-20-21-31-27)19-17-23-15-16-25(28)24(23)13-10-7-8-11-14-26(29)32-22(2)3/h7,10,15-16,22-24H,4-6,8-9,11-14,17-21H2,1-3H3/t23-,24-/m1/s1
InChIKeyIUZBXZZGMFPWCE-DNQXCXABSA-N
XLogP6.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 177650848
2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 11118947
2-[2,2-Dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
(6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one
CID 134893699
ethyl (5R,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10567107
ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10828926
Isopropyl (Z)-7-[(1R,2S)-2-(3,3-ethylenedioxydecyl)-5-oxocyclopent-3-enyl]hept-5-enoate
CID 12015883
2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 21450496
Ethyl 7-[2-(3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate
CID 21507857
Ethyl 7-[2-oxo-5-(3-oxobutyl)cyclopent-3-en-1-yl]heptanoate
CID 21507880
Methyl 3-methyl-5-[2-oxo-5-(3-oxooctyl)cyclopent-3-en-1-yl]pentanoate
CID 21507884
Ethyl 7-[2-oxo-5-(3-oxooctyl)cyclopent-3-en-1-yl]heptanoate
CID 21507911

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 90965118) is propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCCCCCCC1(CC[C@H]2C=CC(=O)[C@@H]2CC=CCCCC(=O)OC(C)C)OCCO1.
What is the InChIKey of propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is IUZBXZZGMFPWCE-DNQXCXABSA-N. The full InChI is InChI=1S/C27H44O5/c1-4-5-6-9-12-18-27(30-20-21-31-27)19-17-23-15-16-25(28)24(23)13-10-7-8-11-14-26(29)32-22(2)3/h7,10,15-16,22-24H,4-6,8-9,11-14,17-21H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 448.64 g/mol, XLogP of 6.31, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 90965118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).