3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate

C15H28O4 — CID 91698553

IUPAC3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate
SMILESCCCC(CC)OC(=O)CC(=O)OCCCC(C)C
InChIInChI=1S/C15H28O4/c1-5-8-13(6-2)19-15(17)11-14(16)18-10-7-9-12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyUNIBWHBRYIBESH-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds10

About 3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate

3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate (PubChem CID 91698553) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate.

Molecular Properties

Compound Name3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate
PubChem CID91698553
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate
SMILESCCCC(CC)OC(=O)CC(=O)OCCCC(C)C
InChIInChI=1S/C15H28O4/c1-5-8-13(6-2)19-15(17)11-14(16)18-10-7-9-12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyUNIBWHBRYIBESH-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
3-O-heptan-4-yl 1-O-octyl propanedioate
CID 91703951
bis(6-methylheptyl) propanedioate
CID 141192474
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254

Frequently Asked Questions

What is the IUPAC name of 3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate?
The IUPAC name of 3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate (CID 91698553) is 3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate.
What is the SMILES notation for 3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate?
The canonical SMILES for 3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate is CCCC(CC)OC(=O)CC(=O)OCCCC(C)C.
What is the InChIKey of 3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate?
The InChIKey is UNIBWHBRYIBESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-8-13(6-2)19-15(17)11-14(16)18-10-7-9-12(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate?
3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate is sourced from PubChem (CID 91698553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).