1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate

C17H30O4 — CID 142364260

IUPAC1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate
SMILESCCCC(CC)COC(=O)CC(=O)OCC1CCCCC1
InChIInChI=1S/C17H30O4/c1-3-8-14(4-2)12-20-16(18)11-17(19)21-13-15-9-6-5-7-10-15/h14-15H,3-13H2,1-2H3
InChIKeyJWNZWLNTPPUUAQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.87
Rot. Bonds9

About 1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate

1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate (PubChem CID 142364260) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate
PubChem CID142364260
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate
SMILESCCCC(CC)COC(=O)CC(=O)OCC1CCCCC1
InChIInChI=1S/C17H30O4/c1-3-8-14(4-2)12-20-16(18)11-17(19)21-13-15-9-6-5-7-10-15/h14-15H,3-13H2,1-2H3
InChIKeyJWNZWLNTPPUUAQ-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008
1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
CID 91707019
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877
cyclopentylmethyl 4-(2-aminoethyl)heptanoate
CID 66323726
cyclohexylmethyl (2R)-2-aminopentanoate
CID 107565760
1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate
CID 91707052
3-(cyclohexylmethoxy)-3-oxopropanoic acid
CID 19378623
cyclopentylmethyl (2S)-2-aminopentanoate
CID 107565785
cycloheptylmethyl hexanoate
CID 54549126
cycloheptylmethyl tridecanoate
CID 54548120
1-O-(cyclohexylmethyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91707057
cyclohexylmethyl 2-iodobutanoate
CID 137452878

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate (CID 142364260) is 1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate is CCCC(CC)COC(=O)CC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate?
The InChIKey is JWNZWLNTPPUUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-8-14(4-2)12-20-16(18)11-17(19)21-13-15-9-6-5-7-10-15/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate?
1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate has a molecular weight of 298.42 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate is sourced from PubChem (CID 142364260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).