1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate

C21H38O4 — CID 91709357

IUPAC1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESC=CCCCCCCCCOC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C21H38O4/c1-5-7-8-9-10-11-12-13-17-24-20(22)15-14-16-21(23)25-19(6-2)18(3)4/h5,18-19H,1,6-17H2,2-4H3
InChIKeyVNCWHZAIEGKVGZ-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.59
Rot. Bonds16

About 1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate

1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate (PubChem CID 91709357) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate
PubChem CID91709357
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESC=CCCCCCCCCOC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C21H38O4/c1-5-7-8-9-10-11-12-13-17-24-20(22)15-14-16-21(23)25-19(6-2)18(3)4/h5,18-19H,1,6-17H2,2-4H3
InChIKeyVNCWHZAIEGKVGZ-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.59
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

Glutaric acid, didec-9-enyl ester
CID 53680596
Glutaric acid, 1,1,1-trifluoroprop-2-yl dec-9-enyl ester
CID 91734315
Succinic acid, 3-methylbut-2-yl dec-9-en-1-yl ester
CID 91695805
Glutaric acid, hex-4-en-1-yl 2-methylpent-3-yl ester
CID 91697848
Glutaric acid, dec-2-yl cis-hex-3-enyl ester
CID 91697965
Glutaric acid, hex-4-en-1-yl 2-ethylhexyl ester
CID 91697967
Glutaric acid, hex-4-en-1-yl dec-2-yl ester
CID 91697968
Glutaric acid, di(1-(cyclohex-2-enyl)hex-3-yl) ester
CID 91700453
Glutaric acid, (cyclohex-3-enyl)methyl hept-2-yl ester
CID 91700473
Glutaric acid, (cyclohex-3-enyl)methyl dec-2-yl ester
CID 91700474
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2-ethylhexyl ester
CID 91700482
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl cyclohexylmethyl ester
CID 91700483

Frequently Asked Questions

What is the IUPAC name of 1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate?
The IUPAC name of 1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate (CID 91709357) is 1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate?
The canonical SMILES for 1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate is C=CCCCCCCCCOC(=O)CCCC(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate?
The InChIKey is VNCWHZAIEGKVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-7-8-9-10-11-12-13-17-24-20(22)15-14-16-21(23)25-19(6-2)18(3)4/h5,18-19H,1,6-17H2,2-4H3.
What are the key properties of 1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate?
1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.59, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dec-9-enyl 5-O-(2-methylpentan-3-yl) pentanedioate is sourced from PubChem (CID 91709357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).