6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate

C17H30O4 — CID 91713321

IUPAC6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate
SMILESC=CCCCOC(=O)CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C17H30O4/c1-4-5-8-13-20-16(18)11-6-7-12-17(19)21-14-9-10-15(2)3/h4,15H,1,5-14H2,2-3H3
InChIKeyDQGXHUOVOKREPW-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds13

About 6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate

6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate (PubChem CID 91713321) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate.

Molecular Properties

Compound Name6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate
PubChem CID91713321
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate
SMILESC=CCCCOC(=O)CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C17H30O4/c1-4-5-8-13-20-16(18)11-6-7-12-17(19)21-14-9-10-15(2)3/h4,15H,1,5-14H2,2-3H3
InChIKeyDQGXHUOVOKREPW-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Hexyl 2-methyl-4-pentenoate
CID 57351134
Bis(cyclohex-3-en-1-ylmethyl) hexanedioate
CID 45071
Hexanedioic acid, 1,6-bis[(6-methyl-3-cyclohexen-1-yl)methyl] ester
CID 50215
Ethyl 6-heptenoate
CID 560341
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
CID 3086155
Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
Undecenoic acid, 3-methylbutyl ester
CID 6437805
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
Diethyl 2-pent-4-enylpropanedioate
CID 361718

Frequently Asked Questions

What is the IUPAC name of 6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate?
The IUPAC name of 6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate (CID 91713321) is 6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate.
What is the SMILES notation for 6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate?
The canonical SMILES for 6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate is C=CCCCOC(=O)CCCCC(=O)OCCCC(C)C.
What is the InChIKey of 6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate?
The InChIKey is DQGXHUOVOKREPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-5-8-13-20-16(18)11-6-7-12-17(19)21-14-9-10-15(2)3/h4,15H,1,5-14H2,2-3H3.
What are the key properties of 6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate?
6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(4-methylpentyl) 1-O-pent-4-enyl hexanedioate is sourced from PubChem (CID 91713321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).