(5-acetyloxy-6,6-dimethylheptyl) acetate

C13H24O4 — CID 15812151

IUPAC(5-acetyloxy-6,6-dimethylheptyl) acetate
SMILESCC(=O)OCCCCC(OC(C)=O)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-10(14)16-9-7-6-8-12(13(3,4)5)17-11(2)15/h12H,6-9H2,1-5H3
InChIKeyFYMSJMJWSZIYDA-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds6

About (5-acetyloxy-6,6-dimethylheptyl) acetate

(5-acetyloxy-6,6-dimethylheptyl) acetate (PubChem CID 15812151) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (5-acetyloxy-6,6-dimethylheptyl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-6,6-dimethylheptyl) acetate
PubChem CID15812151
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(5-acetyloxy-6,6-dimethylheptyl) acetate
SMILESCC(=O)OCCCCC(OC(C)=O)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-10(14)16-9-7-6-8-12(13(3,4)5)17-11(2)15/h12H,6-9H2,1-5H3
InChIKeyFYMSJMJWSZIYDA-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
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

[(6R)-6,7,7-trimethyloctyl] acetate
CID 138647380
[(4S)-4-acetyloxy-4-cyanobutyl] acetate
CID 71407539
6-methylheptyl acetate
CID 175958030
5,5-dichloropentyl acetate
CID 57290861
11-acetyloxyundecyl acetate
CID 87784419
5-hydroxyhexyl acetate;hydrate
CID 175237271
icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate
CID 157301449
[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate
CID 10928450
[(14R)-14-methylhexadecyl] acetate
CID 102479954
2,2-dimethylheptan-3-yl carbamate
CID 175434709
5-chloroheptyl acetate
CID 527863
[(8S)-8-methyldecyl] acetate
CID 139653084

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-6,6-dimethylheptyl) acetate?
The IUPAC name of (5-acetyloxy-6,6-dimethylheptyl) acetate (CID 15812151) is (5-acetyloxy-6,6-dimethylheptyl) acetate.
What is the SMILES notation for (5-acetyloxy-6,6-dimethylheptyl) acetate?
The canonical SMILES for (5-acetyloxy-6,6-dimethylheptyl) acetate is CC(=O)OCCCCC(OC(C)=O)C(C)(C)C.
What is the InChIKey of (5-acetyloxy-6,6-dimethylheptyl) acetate?
The InChIKey is FYMSJMJWSZIYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-10(14)16-9-7-6-8-12(13(3,4)5)17-11(2)15/h12H,6-9H2,1-5H3.
What are the key properties of (5-acetyloxy-6,6-dimethylheptyl) acetate?
(5-acetyloxy-6,6-dimethylheptyl) acetate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-6,6-dimethylheptyl) acetate is sourced from PubChem (CID 15812151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).