5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate

C17H28O4 — CID 91694563

IUPAC5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H28O4/c1-14(2)11-12-20-16(18)9-6-10-17(19)21-13-15-7-4-3-5-8-15/h15H,1,3-13H2,2H3
InChIKeyMQVBLLADCVWRGD-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.79
Rot. Bonds9

About 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate

5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate (PubChem CID 91694563) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate
PubChem CID91694563
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H28O4/c1-14(2)11-12-20-16(18)9-6-10-17(19)21-13-15-7-4-3-5-8-15/h15H,1,3-13H2,2H3
InChIKeyMQVBLLADCVWRGD-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Succinic acid, cyclohexylmethyl 3-methylbut-3-en-1-yl ester
CID 91694459
Glutaric acid, isohexyl 3-methylbut-3-enyl ester
CID 91694561
Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, cyclohexylmethyl cis-hex-3-enyl ester
CID 91697789
Glutaric acid, cyclohexylmethyl but-3-en-1-yl ester
CID 91705630
Glutaric acid, cyclohexylmethyl 3-methylbutyl ester
CID 91705690
Glutaric acid, but-3-en-2-yl cyclohexylmethyl ester
CID 91705698
Glutaric acid, 2-ethylhexyl but-3-en-1-yl ester
CID 91705714
Glutaric acid, hexyl 3-methylbut-3-enyl ester
CID 91706386
Glutaric acid, heptyl 3-methylbut-3-enyl ester
CID 91706387
Glutaric acid, 3-methylbut-3-enyl octyl ester
CID 91706388
Glutaric acid, 3-methylbut-3-enyl nonyl ester
CID 91706389

Frequently Asked Questions

What is the IUPAC name of 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate?
The IUPAC name of 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate (CID 91694563) is 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate.
What is the SMILES notation for 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate?
The canonical SMILES for 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate is C=C(C)CCOC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate?
The InChIKey is MQVBLLADCVWRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-14(2)11-12-20-16(18)9-6-10-17(19)21-13-15-7-4-3-5-8-15/h15H,1,3-13H2,2H3.
What are the key properties of 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate?
5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(cyclohexylmethyl) 1-O-(3-methylbut-3-enyl) pentanedioate is sourced from PubChem (CID 91694563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).