6-methylheptan-2-yl 5-propoxypentanoate

C16H32O3 — CID 134561735

IUPAC6-methylheptan-2-yl 5-propoxypentanoate
SMILESCCCOCCCCC(=O)OC(C)CCCC(C)C
InChIInChI=1S/C16H32O3/c1-5-12-18-13-7-6-11-16(17)19-15(4)10-8-9-14(2)3/h14-15H,5-13H2,1-4H3
InChIKeyGMQZVEUMCPPKKP-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.34
Rot. Bonds12

About 6-methylheptan-2-yl 5-propoxypentanoate

6-methylheptan-2-yl 5-propoxypentanoate (PubChem CID 134561735) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 6-methylheptan-2-yl 5-propoxypentanoate.

Molecular Properties

Compound Name6-methylheptan-2-yl 5-propoxypentanoate
PubChem CID134561735
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name6-methylheptan-2-yl 5-propoxypentanoate
SMILESCCCOCCCCC(=O)OC(C)CCCC(C)C
InChIInChI=1S/C16H32O3/c1-5-12-18-13-7-6-11-16(17)19-15(4)10-8-9-14(2)3/h14-15H,5-13H2,1-4H3
InChIKeyGMQZVEUMCPPKKP-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methylheptan-2-yl 4-ethoxybutanoate
CID 134561656
propan-2-yl 5-propoxypentanoate
CID 134561604
heptan-2-yl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470189
heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121470234
octan-2-yl 4-(2-nonoxyethoxy)butanoate
CID 121469741
heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469872
octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469685
octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469926
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
CID 91708312
4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate
CID 91710544
1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91706101
heptadecan-2-yl tetradecanoate
CID 54293612

Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-2-yl 5-propoxypentanoate?
The IUPAC name of 6-methylheptan-2-yl 5-propoxypentanoate (CID 134561735) is 6-methylheptan-2-yl 5-propoxypentanoate.
What is the SMILES notation for 6-methylheptan-2-yl 5-propoxypentanoate?
The canonical SMILES for 6-methylheptan-2-yl 5-propoxypentanoate is CCCOCCCCC(=O)OC(C)CCCC(C)C.
What is the InChIKey of 6-methylheptan-2-yl 5-propoxypentanoate?
The InChIKey is GMQZVEUMCPPKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-5-12-18-13-7-6-11-16(17)19-15(4)10-8-9-14(2)3/h14-15H,5-13H2,1-4H3.
What are the key properties of 6-methylheptan-2-yl 5-propoxypentanoate?
6-methylheptan-2-yl 5-propoxypentanoate has a molecular weight of 272.43 g/mol, XLogP of 4.34, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-2-yl 5-propoxypentanoate is sourced from PubChem (CID 134561735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).