1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate

C18H28O4 — CID 91707077

IUPAC1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H28O4/c1-3-9-16(4-2)22-18(20)13-8-12-17(19)21-14-15-10-6-5-7-11-15/h3-4,15-16H,1-2,5-14H2
InChIKeyAUPQGTKDTVLKTM-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.95
Rot. Bonds10

About 1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate

1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate (PubChem CID 91707077) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
PubChem CID91707077
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H28O4/c1-3-9-16(4-2)22-18(20)13-8-12-17(19)21-14-15-10-6-5-7-11-15/h3-4,15-16H,1-2,5-14H2
InChIKeyAUPQGTKDTVLKTM-UHFFFAOYSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.95
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, 2-(cyclohexyl)ethyl dodec-2-en-1-yl ester
CID 91704755
Glutaric acid, cyclohexylmethyl but-3-en-1-yl ester
CID 91705630
Glutaric acid, but-3-en-2-yl 2-ethylhexyl ester
CID 91705662
Glutaric acid, but-3-en-2-yl cyclohexylmethyl ester
CID 91705698
Glutaric acid, oct-1-en-3-yl 2-ethylhexyl ester
CID 91706501
Glutaric acid, hexa-1,5-dien-3-yl 2-ethylhexyl ester
CID 91706657
Glutaric acid, hexa-1,5-dien-3-yl 3-methylbut-2-yl ester
CID 91706660
Glutaric acid, hexa-1,5-dien-3-yl hept-2-yl ester
CID 91706682
Glutaric acid, pent-2-en-1-yl cyclohexylmethyl ester
CID 91707062
Glutaric acid, hex-2-en-1-yl cyclohexylmethyl ester
CID 91707063
Glutaric acid, oct-1-en-3-yl 3-methylbut-2-yl ester
CID 91707263
[(1R)-1-cyclohexylprop-2-enyl] pentanoate
CID 101550514

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate (CID 91707077) is 1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The InChIKey is AUPQGTKDTVLKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-9-16(4-2)22-18(20)13-8-12-17(19)21-14-15-10-6-5-7-11-15/h3-4,15-16H,1-2,5-14H2.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
1-O-(cyclohexylmethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.95, 10 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-hexa-1,5-dien-3-yl pentanedioate is sourced from PubChem (CID 91707077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).