6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate

C18H34O4 — CID 91713968

IUPAC6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
SMILESCC(C)CCCOC(=O)CCCCC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C18H34O4/c1-14(2)10-9-13-21-16(19)11-7-8-12-17(20)22-15(3)18(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyRFVLBVSYMCBNMY-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.50
Rot. Bonds10

About 6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate

6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate (PubChem CID 91713968) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate.

Molecular Properties

Compound Name6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
PubChem CID91713968
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
SMILESCC(C)CCCOC(=O)CCCCC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C18H34O4/c1-14(2)10-9-13-21-16(19)11-7-8-12-17(20)22-15(3)18(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyRFVLBVSYMCBNMY-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.50
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

bis(4-methylpentyl) heptadecanedioate
CID 87117081
4-methylpentyl 16-methylheptadecanoate
CID 118937191
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
CID 91706911
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
bis(5-methylhexyl) nonanedioate
CID 134283781
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
14-methylpentadecyl 9-methyldecanoate
CID 139914480

Frequently Asked Questions

What is the IUPAC name of 6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate?
The IUPAC name of 6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate (CID 91713968) is 6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate.
What is the SMILES notation for 6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate?
The canonical SMILES for 6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate is CC(C)CCCOC(=O)CCCCC(=O)OC(C)C(C)(C)C.
What is the InChIKey of 6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate?
The InChIKey is RFVLBVSYMCBNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-14(2)10-9-13-21-16(19)11-7-8-12-17(20)22-15(3)18(4,5)6/h14-15H,7-13H2,1-6H3.
What are the key properties of 6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate?
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate is sourced from PubChem (CID 91713968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).