[(Z)-3-methylhex-2-en-4-ynyl] acetate

C9H12O2 — CID 15758025

IUPAC[(Z)-3-methylhex-2-en-4-ynyl] acetate
SMILESCC#C/C(C)=C\COC(C)=O
InChIInChI=1S/C9H12O2/c1-4-5-8(2)6-7-11-9(3)10/h6H,7H2,1-3H3/b8-6-
InChIKeyIHTMTEPITPRTLD-VURMDHGXSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds2

About [(Z)-3-methylhex-2-en-4-ynyl] acetate

[(Z)-3-methylhex-2-en-4-ynyl] acetate (PubChem CID 15758025) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(Z)-3-methylhex-2-en-4-ynyl] acetate.

Molecular Properties

Compound Name[(Z)-3-methylhex-2-en-4-ynyl] acetate
PubChem CID15758025
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(Z)-3-methylhex-2-en-4-ynyl] acetate
SMILESCC#C/C(C)=C\COC(C)=O
InChIInChI=1S/C9H12O2/c1-4-5-8(2)6-7-11-9(3)10/h6H,7H2,1-3H3/b8-6-
InChIKeyIHTMTEPITPRTLD-VURMDHGXSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylbut-2-enyl acetate
CID 87304509
[(Z)-3-methoxybut-2-enyl] acetate
CID 135086169
[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate
CID 71477006
[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate
CID 54015373
but-2-yne;ethyl acetate
CID 175723988
[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate
CID 173452291
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
CID 88832469
[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
CID 101000206
(6-chloro-3-methylhexa-2,4-dienyl) acetate
CID 156769956
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-methylhex-2-en-4-ynyl] acetate?
The IUPAC name of [(Z)-3-methylhex-2-en-4-ynyl] acetate (CID 15758025) is [(Z)-3-methylhex-2-en-4-ynyl] acetate.
What is the SMILES notation for [(Z)-3-methylhex-2-en-4-ynyl] acetate?
The canonical SMILES for [(Z)-3-methylhex-2-en-4-ynyl] acetate is CC#C/C(C)=C\COC(C)=O.
What is the InChIKey of [(Z)-3-methylhex-2-en-4-ynyl] acetate?
The InChIKey is IHTMTEPITPRTLD-VURMDHGXSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-5-8(2)6-7-11-9(3)10/h6H,7H2,1-3H3/b8-6-.
What are the key properties of [(Z)-3-methylhex-2-en-4-ynyl] acetate?
[(Z)-3-methylhex-2-en-4-ynyl] acetate has a molecular weight of 152.19 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-methylhex-2-en-4-ynyl] acetate is sourced from PubChem (CID 15758025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).