1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate

C17H28O4 — CID 91707073

IUPAC1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate
SMILESC=CCC(C)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H28O4/c1-3-8-14(2)21-17(19)12-7-11-16(18)20-13-15-9-5-4-6-10-15/h3,14-15H,1,4-13H2,2H3
InChIKeyJEOWPCAQDZIAOT-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.79
Rot. Bonds9

About 1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate

1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate (PubChem CID 91707073) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate
PubChem CID91707073
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate
SMILESC=CCC(C)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H28O4/c1-3-8-14(2)21-17(19)12-7-11-16(18)20-13-15-9-5-4-6-10-15/h3,14-15H,1,4-13H2,2H3
InChIKeyJEOWPCAQDZIAOT-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'}

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Related Compounds

Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, cyclohexylmethyl cis-hex-3-enyl ester
CID 91697789
Glutaric acid, di(1-(cyclohex-2-enyl)hex-3-yl) ester
CID 91700453
Glutaric acid, (cyclohex-3-enyl)methyl cyclohexylmethyl ester
CID 91700470
Glutaric acid, (cyclohex-3-enyl)methyl 3-methylbut-2-yl ester
CID 91700472
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
Glutaric acid, (cyclohex-3-enyl)methyl 2-methylpent-3-yl ester
CID 91700572
Succinic acid, cyclohexylmethyl pent-4-en-2-yl ester
CID 91700838
Succinic acid, cyclohexylmethyl hept-1,6-dien-4-yl ester
CID 91700866

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate (CID 91707073) is 1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate is C=CCC(C)OC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate?
The InChIKey is JEOWPCAQDZIAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-8-14(2)21-17(19)12-7-11-16(18)20-13-15-9-5-4-6-10-15/h3,14-15H,1,4-13H2,2H3.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate?
1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl 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 1-O-(cyclohexylmethyl) 5-O-pent-4-en-2-yl pentanedioate is sourced from PubChem (CID 91707073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).