6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate

C23H42O4 — CID 91713353

IUPAC6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C23H42O4/c1-5-6-7-8-11-18-26-22(24)15-9-10-16-23(25)27-19-17-21(4)14-12-13-20(2)3/h13,21H,5-12,14-19H2,1-4H3
InChIKeyRJLFNEAKYPJHFV-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.38
Rot. Bonds17

About 6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate

6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate (PubChem CID 91713353) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate.

Molecular Properties

Compound Name6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate
PubChem CID91713353
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C23H42O4/c1-5-6-7-8-11-18-26-22(24)15-9-10-16-23(25)27-19-17-21(4)14-12-13-20(2)3/h13,21H,5-12,14-19H2,1-4H3
InChIKeyRJLFNEAKYPJHFV-UHFFFAOYSA-N
XLogP6.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.38
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

Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
Methyl rhodinolate
CID 61290
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl isobutyrate
CID 60985
Citronellyl valerate
CID 61416
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
Citronellyl isovalerate
CID 111440
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053

Frequently Asked Questions

What is the IUPAC name of 6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate?
The IUPAC name of 6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate (CID 91713353) is 6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate.
What is the SMILES notation for 6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate?
The canonical SMILES for 6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate is CCCCCCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate?
The InChIKey is RJLFNEAKYPJHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-5-6-7-8-11-18-26-22(24)15-9-10-16-23(25)27-19-17-21(4)14-12-13-20(2)3/h13,21H,5-12,14-19H2,1-4H3.
What are the key properties of 6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate?
6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.38, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(3,7-dimethyloct-6-enyl) 1-O-heptyl hexanedioate is sourced from PubChem (CID 91713353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).