trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one

C23H38O2 — CID 67951877

IUPACtrans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one
SMILESCCCC/C=C\C[C@H]1C(=O)C[C@@H](C)C1/C=C/CC(O)C1(CC)CCC1
InChIInChI=1S/C23H38O2/c1-4-6-7-8-9-12-20-19(18(3)17-21(20)24)13-10-14-22(25)23(5-2)15-11-16-23/h8-10,13,18-20,22,25H,4-7,11-12,14-17H2,1-3H3/b9-8-,13-10+/t18-,19?,20-,22?/m1/s1
InChIKeyZLHWEGCIYKBUOT-JGLCGKKRSA-N
MW346.56 g/mol
LogP5.85
Rot. Bonds10

About trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one

trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one (PubChem CID 67951877) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one
PubChem CID67951877
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Nametrans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one
SMILESCCCC/C=C\C[C@H]1C(=O)C[C@@H](C)C1/C=C/CC(O)C1(CC)CCC1
InChIInChI=1S/C23H38O2/c1-4-6-7-8-9-12-20-19(18(3)17-21(20)24)13-10-14-22(25)23(5-2)15-11-16-23/h8-10,13,18-20,22,25H,4-7,11-12,14-17H2,1-3H3/b9-8-,13-10+/t18-,19?,20-,22?/m1/s1
InChIKeyZLHWEGCIYKBUOT-JGLCGKKRSA-N
XLogP5.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.85
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

(2R,3R,4R)-2-[(Z)-hept-2-enyl]-3-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-4-methylcyclopentan-1-one
CID 59070713
6-[(1R,2R,3R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl-methylphosphinic acid
CID 90773812
[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl]-methylphosphinic acid
CID 20782933
(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
(Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-methoxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70011682
7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70141804
(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
CID 88530323
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 59070703
[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid
CID 20782935
methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 59070692
7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 70607513
methyl 7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 54394928

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one?
The IUPAC name of trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one (CID 67951877) is trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one.
What is the SMILES notation for trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one?
The canonical SMILES for trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one is CCCC/C=C\C[C@H]1C(=O)C[C@@H](C)C1/C=C/CC(O)C1(CC)CCC1.
What is the InChIKey of trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one?
The InChIKey is ZLHWEGCIYKBUOT-JGLCGKKRSA-N. The full InChI is InChI=1S/C23H38O2/c1-4-6-7-8-9-12-20-19(18(3)17-21(20)24)13-10-14-22(25)23(5-2)15-11-16-23/h8-10,13,18-20,22,25H,4-7,11-12,14-17H2,1-3H3/b9-8-,13-10+/t18-,19?,20-,22?/m1/s1.
What are the key properties of trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one?
trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one has a molecular weight of 346.56 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one is sourced from PubChem (CID 67951877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).