2-acetyloxyethyl 6-methylheptanoate

C12H22O4 — CID 175452078

IUPAC2-acetyloxyethyl 6-methylheptanoate
SMILESCC(=O)OCCOC(=O)CCCCC(C)C
InChIInChI=1S/C12H22O4/c1-10(2)6-4-5-7-12(14)16-9-8-15-11(3)13/h10H,4-9H2,1-3H3
InChIKeyXWOUMZFXJMDQTA-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About 2-acetyloxyethyl 6-methylheptanoate

2-acetyloxyethyl 6-methylheptanoate (PubChem CID 175452078) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-acetyloxyethyl 6-methylheptanoate.

Molecular Properties

Compound Name2-acetyloxyethyl 6-methylheptanoate
PubChem CID175452078
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-acetyloxyethyl 6-methylheptanoate
SMILESCC(=O)OCCOC(=O)CCCCC(C)C
InChIInChI=1S/C12H22O4/c1-10(2)6-4-5-7-12(14)16-9-8-15-11(3)13/h10H,4-9H2,1-3H3
InChIKeyXWOUMZFXJMDQTA-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141228778
2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141056021
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 6-methylheptanoate?
The IUPAC name of 2-acetyloxyethyl 6-methylheptanoate (CID 175452078) is 2-acetyloxyethyl 6-methylheptanoate.
What is the SMILES notation for 2-acetyloxyethyl 6-methylheptanoate?
The canonical SMILES for 2-acetyloxyethyl 6-methylheptanoate is CC(=O)OCCOC(=O)CCCCC(C)C.
What is the InChIKey of 2-acetyloxyethyl 6-methylheptanoate?
The InChIKey is XWOUMZFXJMDQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-10(2)6-4-5-7-12(14)16-9-8-15-11(3)13/h10H,4-9H2,1-3H3.
What are the key properties of 2-acetyloxyethyl 6-methylheptanoate?
2-acetyloxyethyl 6-methylheptanoate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 6-methylheptanoate is sourced from PubChem (CID 175452078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).