5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate

C17H32O4 — CID 91706911

IUPAC5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
SMILESCCC(OC(=O)CCCC(=O)OCCCC(C)C)C(C)C
InChIInChI=1S/C17H32O4/c1-6-15(14(4)5)21-17(19)11-7-10-16(18)20-12-8-9-13(2)3/h13-15H,6-12H2,1-5H3
InChIKeyLAQBZAFDJCXHIA-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.11
Rot. Bonds11

About 5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate

5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate (PubChem CID 91706911) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
PubChem CID91706911
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
SMILESCCC(OC(=O)CCCC(=O)OCCCC(C)C)C(C)C
InChIInChI=1S/C17H32O4/c1-6-15(14(4)5)21-17(19)11-7-10-16(18)20-12-8-9-13(2)3/h13-15H,6-12H2,1-5H3
InChIKeyLAQBZAFDJCXHIA-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.11
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

6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91706711
1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91715914
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
bis(4-methylpentyl) heptadecanedioate
CID 87117081
5-O-heptan-2-yl 1-O-(4-methylpentyl) pentanedioate
CID 91706913
4-methylpentyl 16-methylheptadecanoate
CID 118937191
10-O-(4-methylpentyl) 1-O-propyl decanedioate
CID 91736244
1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
CID 91707815
1-O-decyl 10-O-(4-methylpentyl) decanedioate
CID 91729383

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate?
The IUPAC name of 5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate (CID 91706911) is 5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate?
The canonical SMILES for 5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate is CCC(OC(=O)CCCC(=O)OCCCC(C)C)C(C)C.
What is the InChIKey of 5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate?
The InChIKey is LAQBZAFDJCXHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-6-15(14(4)5)21-17(19)11-7-10-16(18)20-12-8-9-13(2)3/h13-15H,6-12H2,1-5H3.
What are the key properties of 5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate?
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate is sourced from PubChem (CID 91706911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).