1-O-heptyl 6-O-(4-methylpentyl) hexanedioate

C19H36O4 — CID 91714018

IUPAC1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C19H36O4/c1-4-5-6-7-10-15-22-18(20)13-8-9-14-19(21)23-16-11-12-17(2)3/h17H,4-16H2,1-3H3
InChIKeyBLESVYQATOEDIK-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.04
Rot. Bonds15

About 1-O-heptyl 6-O-(4-methylpentyl) hexanedioate

1-O-heptyl 6-O-(4-methylpentyl) hexanedioate (PubChem CID 91714018) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-O-heptyl 6-O-(4-methylpentyl) hexanedioate.

Molecular Properties

Compound Name1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
PubChem CID91714018
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C19H36O4/c1-4-5-6-7-10-15-22-18(20)13-8-9-14-19(21)23-16-11-12-17(2)3/h17H,4-16H2,1-3H3
InChIKeyBLESVYQATOEDIK-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.04
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

1-O-decyl 10-O-(4-methylpentyl) decanedioate
CID 91729383
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
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 6-O-(4-methylpentyl) hexanedioate?
The IUPAC name of 1-O-heptyl 6-O-(4-methylpentyl) hexanedioate (CID 91714018) is 1-O-heptyl 6-O-(4-methylpentyl) hexanedioate.
What is the SMILES notation for 1-O-heptyl 6-O-(4-methylpentyl) hexanedioate?
The canonical SMILES for 1-O-heptyl 6-O-(4-methylpentyl) hexanedioate is CCCCCCCOC(=O)CCCCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-heptyl 6-O-(4-methylpentyl) hexanedioate?
The InChIKey is BLESVYQATOEDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-4-5-6-7-10-15-22-18(20)13-8-9-14-19(21)23-16-11-12-17(2)3/h17H,4-16H2,1-3H3.
What are the key properties of 1-O-heptyl 6-O-(4-methylpentyl) hexanedioate?
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate has a molecular weight of 328.49 g/mol, XLogP of 5.04, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 6-O-(4-methylpentyl) hexanedioate is sourced from PubChem (CID 91714018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).