5-methylhex-1-en-3-yl acetate

C9H16O2 — CID 5314814

IUPAC5-methylhex-1-en-3-yl acetate
SMILESC=CC(CC(C)C)OC(C)=O
InChIInChI=1S/C9H16O2/c1-5-9(6-7(2)3)11-8(4)10/h5,7,9H,1,6H2,2-4H3
InChIKeyVFNIMSPTRLISBK-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About 5-methylhex-1-en-3-yl acetate

5-methylhex-1-en-3-yl acetate (PubChem CID 5314814) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-methylhex-1-en-3-yl acetate.

Molecular Properties

Compound Name5-methylhex-1-en-3-yl acetate
PubChem CID5314814
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-methylhex-1-en-3-yl acetate
SMILESC=CC(CC(C)C)OC(C)=O
InChIInChI=1S/C9H16O2/c1-5-9(6-7(2)3)11-8(4)10/h5,7,9H,1,6H2,2-4H3
InChIKeyVFNIMSPTRLISBK-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Hexen-3-ol, 3-acetate
CID 118262
Propanoic acid, 2-methyl-, 1-ethenylhexyl ester
CID 3022986
2-Propenoic acid, 1,3-dimethylbutyl ester
CID 86808
1-Vinylpentyl acetate
CID 3015819
[(3R)-7-methylocta-1,6-dien-3-yl] acetate
CID 163035683
Octa-1,7-dien-3-yl acetate
CID 537535
1-Isopropylallyl acetate
CID 12793922
1-Isopropenyl-4-methylhex-5-enyl acetate
CID 521972
[(3S)-hex-1-en-3-yl] acetate
CID 92174281
4,4-Dimethylpent-1-en-3-yl acetate
CID 12593030
[(E)-2-methylhex-4-en-3-yl] acetate
CID 13444199
[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
CID 162414519

Frequently Asked Questions

What is the IUPAC name of 5-methylhex-1-en-3-yl acetate?
The IUPAC name of 5-methylhex-1-en-3-yl acetate (CID 5314814) is 5-methylhex-1-en-3-yl acetate.
What is the SMILES notation for 5-methylhex-1-en-3-yl acetate?
The canonical SMILES for 5-methylhex-1-en-3-yl acetate is C=CC(CC(C)C)OC(C)=O.
What is the InChIKey of 5-methylhex-1-en-3-yl acetate?
The InChIKey is VFNIMSPTRLISBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-9(6-7(2)3)11-8(4)10/h5,7,9H,1,6H2,2-4H3.
What are the key properties of 5-methylhex-1-en-3-yl acetate?
5-methylhex-1-en-3-yl acetate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-1-en-3-yl acetate is sourced from PubChem (CID 5314814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).