3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene

C17H24 — CID 11333661

IUPAC3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene
SMILESC=CCC1=CC(/C=C\C#CCCCC)CCC1
InChIInChI=1S/C17H24/c1-3-5-6-7-8-9-12-17-14-10-13-16(15-17)11-4-2/h4,9,12,15,17H,2-3,5-6,10-11,13-14H2,1H3/b12-9-
InChIKeyUUWXJNNZQFLJRO-XFXZXTDPSA-N
MW228.38 g/mol
LogP5.04
Rot. Bonds5

About 3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene

3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene (PubChem CID 11333661) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene.

Molecular Properties

Compound Name3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene
PubChem CID11333661
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene
SMILESC=CCC1=CC(/C=C\C#CCCCC)CCC1
InChIInChI=1S/C17H24/c1-3-5-6-7-8-9-12-17-14-10-13-16(15-17)11-4-2/h4,9,12,15,17H,2-3,5-6,10-11,13-14H2,1H3/b12-9-
InChIKeyUUWXJNNZQFLJRO-XFXZXTDPSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.38
LogP ≤ 55.04
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-butylcyclohex-2-ene-1-carbaldehyde
CID 174734502
1-[(E)-dec-3-en-1,5-diynyl]-4-[4-[(E)-dec-3-en-1,5-diynyl]phenyl]benzene
CID 12022913
(E)-non-2-en-4-yne
CID 5367387
cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
CID 11443772
(4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane
CID 101369071
(3Z)-2-methylundeca-1,3-dien-5-yne
CID 102067427
(2E,4Z)-undeca-2,4-dien-6-yne
CID 102094475
(Z)-tetradec-6-en-4,8-diyn-1-ol
CID 100971906
dec-2-en-4-yne
CID 54142868
(E)-1,1-diethoxynon-2-en-4-yne
CID 11127544
trans-(1R,2R)-2-hept-2-ynylcyclopentan-1-ol
CID 12791819
(1R)-3-propylcyclohex-2-en-1-ol
CID 101101480

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene?
The IUPAC name of 3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene (CID 11333661) is 3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene.
What is the SMILES notation for 3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene?
The canonical SMILES for 3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene is C=CCC1=CC(/C=C\C#CCCCC)CCC1.
What is the InChIKey of 3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene?
The InChIKey is UUWXJNNZQFLJRO-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H24/c1-3-5-6-7-8-9-12-17-14-10-13-16(15-17)11-4-2/h4,9,12,15,17H,2-3,5-6,10-11,13-14H2,1H3/b12-9-.
What are the key properties of 3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene?
3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene has a molecular weight of 228.38 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-oct-1-en-3-ynyl]-1-prop-2-enylcyclohexene is sourced from PubChem (CID 11333661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).