3-Methylenehexyl acetate

C9H16O2 — CID 14416698

IUPAC3-methylidenehexyl acetate
SMILESCCCC(=C)CCOC(=O)C
InChIInChI=1S/C9H16O2/c1-4-5-8(2)6-7-11-9(3)10/h2,4-7H2,1,3H3
InChIKeyLANNBUOMKVZPEI-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.80
Rot. Bonds6

About 3-Methylenehexyl acetate

3-Methylenehexyl acetate (PubChem CID 14416698) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-methylidenehexyl acetate.

Molecular Properties

Compound Name3-Methylenehexyl acetate
PubChem CID14416698
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-methylidenehexyl acetate
SMILESCCCC(=C)CCOC(=O)C
InChIInChI=1S/C9H16O2/c1-4-5-8(2)6-7-11-9(3)10/h2,4-7H2,1,3H3
InChIKeyLANNBUOMKVZPEI-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity138

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.80
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

Ethyl 5-methylhex-5-enoate
CID 557516
3-Methyl-3-butenyl hexanoate
CID 6429317
6-Hepten-2-ol, 6-methyl-, 2-acetate
CID 162294
2,6-Dimethyl-1,6-heptadien-4-ol acetate
CID 144382
7-Methyl-3-methylene-7-octenyl propionate
CID 522484
3-Butenoic acid, hexyl ester
CID 528705
4-Penten-2-ol, 4-methyl-, 2-acetate
CID 106870
3-Methylenehexyl butyrate
CID 11252395
2-Ethenylhexyl acetate
CID 12794025
7-Methyloct-6-enyl acetate
CID 14431845
Ethyl 5-methylnona-3,4-dienoate
CID 14691755
4-Methyl-4-pentenyl acetate
CID 12231385

Frequently Asked Questions

What is the IUPAC name of 3-Methylenehexyl acetate?
The IUPAC name of 3-Methylenehexyl acetate (CID 14416698) is 3-methylidenehexyl acetate.
What is the SMILES notation for 3-Methylenehexyl acetate?
The canonical SMILES for 3-Methylenehexyl acetate is CCCC(=C)CCOC(=O)C.
What is the InChIKey of 3-Methylenehexyl acetate?
The InChIKey is LANNBUOMKVZPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-8(2)6-7-11-9(3)10/h2,4-7H2,1,3H3.
What are the key properties of 3-Methylenehexyl acetate?
3-Methylenehexyl acetate has a molecular weight of 156.22 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methylenehexyl acetate is sourced from PubChem (CID 14416698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).