(3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene

C21H36 — CID 57204921

IUPAC(3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene
SMILESCCCCCC=CC[C@H]1CC=C[C@@H]1C=CCCCCCC
InChIInChI=1S/C21H36/c1-3-5-7-9-11-13-16-20-18-15-19-21(20)17-14-12-10-8-6-4-2/h11,13-15,17,19-21H,3-10,12,16,18H2,1-2H3/t20-,21-/m0/s1
InChIKeyMWZWFSNQMIEOGU-SFTDATJTSA-N
MW288.52 g/mol
LogP7.23
Rot. Bonds12

About (3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene

(3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene (PubChem CID 57204921) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is (3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene.

Molecular Properties

Compound Name(3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene
PubChem CID57204921
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name(3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene
SMILESCCCCCC=CC[C@H]1CC=C[C@@H]1C=CCCCCCC
InChIInChI=1S/C21H36/c1-3-5-7-9-11-13-16-20-18-15-19-21(20)17-14-12-10-8-6-4-2/h11,13-15,17,19-21H,3-10,12,16,18H2,1-2H3/t20-,21-/m0/s1
InChIKeyMWZWFSNQMIEOGU-SFTDATJTSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

(3S,4S)-3-[(E)-dec-1-enyl]-4-heptylcyclopentene
CID 22811219
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
8-[(1S,2S)-2-deca-1,5-dienylcyclopent-3-en-1-yl]octane-1,2-diol
CID 54523599
2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid
CID 57162282
trans-(1S,2R)-1-dec-1-enyl-2-hept-2-enylcyclopentane
CID 54243743
5-[(E)-non-1-enyl]cyclopenta-1,3-diene
CID 15399897
(Z)-tricos-11-ene
CID 5356790
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
(E)-hexadec-6-ene
CID 5352260

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene?
The IUPAC name of (3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene (CID 57204921) is (3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene.
What is the SMILES notation for (3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene?
The canonical SMILES for (3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene is CCCCCC=CC[C@H]1CC=C[C@@H]1C=CCCCCCC.
What is the InChIKey of (3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene?
The InChIKey is MWZWFSNQMIEOGU-SFTDATJTSA-N. The full InChI is InChI=1S/C21H36/c1-3-5-7-9-11-13-16-20-18-15-19-21(20)17-14-12-10-8-6-4-2/h11,13-15,17,19-21H,3-10,12,16,18H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene?
(3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene has a molecular weight of 288.52 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene is sourced from PubChem (CID 57204921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).