1-O-hexyl 7-O-(2-methylbutyl) heptanedioate

C18H34O4 — CID 91718165

IUPAC1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
SMILESCCCCCCOC(=O)CCCCCC(=O)OCC(C)CC
InChIInChI=1S/C18H34O4/c1-4-6-7-11-14-21-17(19)12-9-8-10-13-18(20)22-15-16(3)5-2/h16H,4-15H2,1-3H3
InChIKeyPIXXJZXCMWBSRF-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.65
Rot. Bonds14

About 1-O-hexyl 7-O-(2-methylbutyl) heptanedioate

1-O-hexyl 7-O-(2-methylbutyl) heptanedioate (PubChem CID 91718165) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-O-hexyl 7-O-(2-methylbutyl) heptanedioate.

Molecular Properties

Compound Name1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
PubChem CID91718165
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
SMILESCCCCCCOC(=O)CCCCCC(=O)OCC(C)CC
InChIInChI=1S/C18H34O4/c1-4-6-7-11-14-21-17(19)12-9-8-10-13-18(20)22-15-16(3)5-2/h16H,4-15H2,1-3H3
InChIKeyPIXXJZXCMWBSRF-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.65
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

10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
CID 91691613
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 7-O-(2-methylbutyl) heptanedioate?
The IUPAC name of 1-O-hexyl 7-O-(2-methylbutyl) heptanedioate (CID 91718165) is 1-O-hexyl 7-O-(2-methylbutyl) heptanedioate.
What is the SMILES notation for 1-O-hexyl 7-O-(2-methylbutyl) heptanedioate?
The canonical SMILES for 1-O-hexyl 7-O-(2-methylbutyl) heptanedioate is CCCCCCOC(=O)CCCCCC(=O)OCC(C)CC.
What is the InChIKey of 1-O-hexyl 7-O-(2-methylbutyl) heptanedioate?
The InChIKey is PIXXJZXCMWBSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-6-7-11-14-21-17(19)12-9-8-10-13-18(20)22-15-16(3)5-2/h16H,4-15H2,1-3H3.
What are the key properties of 1-O-hexyl 7-O-(2-methylbutyl) heptanedioate?
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 7-O-(2-methylbutyl) heptanedioate is sourced from PubChem (CID 91718165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).