(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one

C20H32O2 — CID 70405955

IUPAC(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
SMILESCCCCCC/C=C1\C(=O)C=CC1/C=C/C(O)CCCCC
InChIInChI=1S/C20H32O2/c1-3-5-7-8-10-12-19-17(14-16-20(19)22)13-15-18(21)11-9-6-4-2/h12-18,21H,3-11H2,1-2H3/b15-13+,19-12-
InChIKeySKGVZNCJUGXUGW-YOWWSONWSA-N
MW304.47 g/mol
LogP5.14
Rot. Bonds11

About (5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one

(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one (PubChem CID 70405955) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
PubChem CID70405955
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
SMILESCCCCCC/C=C1\C(=O)C=CC1/C=C/C(O)CCCCC
InChIInChI=1S/C20H32O2/c1-3-5-7-8-10-12-19-17(14-16-20(19)22)13-15-18(21)11-9-6-4-2/h12-18,21H,3-11H2,1-2H3/b15-13+,19-12-
InChIKeySKGVZNCJUGXUGW-YOWWSONWSA-N
XLogP5.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.14
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10087268
(7E)-7-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10688281
methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate
CID 57232893
(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 70406047
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
henicos-7-en-6-ol
CID 91409967
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254
icosa-7,15-diene-6,9-diol
CID 57175111
7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 56625369
8-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]-2-oxooctanoic acid
CID 53394063

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one?
The IUPAC name of (5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one (CID 70405955) is (5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for (5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one?
The canonical SMILES for (5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one is CCCCCC/C=C1\C(=O)C=CC1/C=C/C(O)CCCCC.
What is the InChIKey of (5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one?
The InChIKey is SKGVZNCJUGXUGW-YOWWSONWSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-5-7-8-10-12-19-17(14-16-20(19)22)13-15-18(21)11-9-6-4-2/h12-18,21H,3-11H2,1-2H3/b15-13+,19-12-.
What are the key properties of (5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one?
(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one has a molecular weight of 304.47 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 70405955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).