(4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one

C24H40O2 — CID 70418520

IUPAC(4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one
SMILESC=CC(O)(CC=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC)CCCCCC
InChIInChI=1S/C24H40O2/c1-4-7-9-11-12-16-22-21(17-18-23(22)25)15-14-20-24(26,6-3)19-13-10-8-5-2/h6,14-15,17-18,21-22,26H,3-5,7-13,16,19-20H2,1-2H3/t21-,22+,24?/m0/s1
InChIKeyNNCWJKVQWGTTCO-JCVDRHSJSA-N
MW360.58 g/mol
LogP6.55
Rot. Bonds15

About (4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one

(4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one (PubChem CID 70418520) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one
PubChem CID70418520
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name(4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one
SMILESC=CC(O)(CC=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC)CCCCCC
InChIInChI=1S/C24H40O2/c1-4-7-9-11-12-16-22-21(17-18-23(22)25)15-14-20-24(26,6-3)19-13-10-8-5-2/h6,14-15,17-18,21-22,26H,3-5,7-13,16,19-20H2,1-2H3/t21-,22+,24?/m0/s1
InChIKeyNNCWJKVQWGTTCO-JCVDRHSJSA-N
XLogP6.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70583931
7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57031114
7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid
CID 90659869
(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
CID 54040042
8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70582420
7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
8-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]-2-oxooctanoic acid
CID 53394063
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid
CID 57302471

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one (CID 70418520) is (4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one is C=CC(O)(CC=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC)CCCCCC.
What is the InChIKey of (4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one?
The InChIKey is NNCWJKVQWGTTCO-JCVDRHSJSA-N. The full InChI is InChI=1S/C24H40O2/c1-4-7-9-11-12-16-22-21(17-18-23(22)25)15-14-20-24(26,6-3)19-13-10-8-5-2/h6,14-15,17-18,21-22,26H,3-5,7-13,16,19-20H2,1-2H3/t21-,22+,24?/m0/s1.
What are the key properties of (4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one?
(4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one has a molecular weight of 360.58 g/mol, XLogP of 6.55, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one is sourced from PubChem (CID 70418520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).