6-methylheptyl acetate

C20H40O4 — CID 175958030

IUPAC6-methylheptyl acetate
SMILESCC(=O)OCCCCCC(C)C.CC(=O)OCCCCCC(C)C
InChIInChI=1S/2C10H20O2/c2*1-9(2)7-5-4-6-8-12-10(3)11/h2*9H,4-8H2,1-3H3
InChIKeyUYJYHRYWKVWYED-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.53
Rot. Bonds12

About 6-methylheptyl acetate

6-methylheptyl acetate (PubChem CID 175958030) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 6-methylheptyl acetate.

Molecular Properties

Compound Name6-methylheptyl acetate
PubChem CID175958030
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name6-methylheptyl acetate
SMILESCC(=O)OCCCCCC(C)C.CC(=O)OCCCCCC(C)C
InChIInChI=1S/2C10H20O2/c2*1-9(2)7-5-4-6-8-12-10(3)11/h2*9H,4-8H2,1-3H3
InChIKeyUYJYHRYWKVWYED-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.53
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

bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
11-acetyloxyundecyl acetate
CID 87784419
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
[(14R)-14-methylhexadecyl] acetate
CID 102479954
[(8S)-8-methyldecyl] acetate
CID 139653084
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
5-hydroxyhexyl acetate;hydrate
CID 175237271
bis(6-methylheptyl) propanedioate
CID 141192474
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
[(6R)-6,7,7-trimethyloctyl] acetate
CID 138647380

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl acetate?
The IUPAC name of 6-methylheptyl acetate (CID 175958030) is 6-methylheptyl acetate.
What is the SMILES notation for 6-methylheptyl acetate?
The canonical SMILES for 6-methylheptyl acetate is CC(=O)OCCCCCC(C)C.CC(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl acetate?
The InChIKey is UYJYHRYWKVWYED-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2/c2*1-9(2)7-5-4-6-8-12-10(3)11/h2*9H,4-8H2,1-3H3.
What are the key properties of 6-methylheptyl acetate?
6-methylheptyl acetate has a molecular weight of 344.54 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl acetate is sourced from PubChem (CID 175958030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).