6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate

C30H58O4 — CID 91713897

IUPAC6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCC(C)C
InChIInChI=1S/C30H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-33-29(31)23-20-21-24-30(32)34-27-25-28(2)3/h28H,4-27H2,1-3H3
InChIKeyKYCPAUQFWFCNDH-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.33
Rot. Bonds26

About 6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate

6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate (PubChem CID 91713897) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate.

Molecular Properties

Compound Name6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
PubChem CID91713897
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCC(C)C
InChIInChI=1S/C30H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-33-29(31)23-20-21-24-30(32)34-27-25-28(2)3/h28H,4-27H2,1-3H3
InChIKeyKYCPAUQFWFCNDH-UHFFFAOYSA-N
XLogP9.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.33
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

5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307

Frequently Asked Questions

What is the IUPAC name of 6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate?
The IUPAC name of 6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate (CID 91713897) is 6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate.
What is the SMILES notation for 6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate?
The canonical SMILES for 6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate is CCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCC(C)C.
What is the InChIKey of 6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate?
The InChIKey is KYCPAUQFWFCNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-33-29(31)23-20-21-24-30(32)34-27-25-28(2)3/h28H,4-27H2,1-3H3.
What are the key properties of 6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate?
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.33, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate is sourced from PubChem (CID 91713897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).