6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate

C17H30O4 — CID 91725827

IUPAC6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)OCCC1CCCCC1
InChIInChI=1S/C17H30O4/c1-2-13-20-16(18)10-6-7-11-17(19)21-14-12-15-8-4-3-5-9-15/h15H,2-14H2,1H3
InChIKeyAEBGNCLJZCVBHV-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.01
Rot. Bonds10

About 6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate

6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate (PubChem CID 91725827) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate.

Molecular Properties

Compound Name6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
PubChem CID91725827
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)OCCC1CCCCC1
InChIInChI=1S/C17H30O4/c1-2-13-20-16(18)10-6-7-11-17(19)21-14-12-15-8-4-3-5-9-15/h15H,2-14H2,1H3
InChIKeyAEBGNCLJZCVBHV-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-cyclopentylpropanoate
CID 43389546
2-cyclopentylethyl butanoate
CID 142409115
butyl 4-cyclopentylbutanoate
CID 175866077
4-cycloheptylbutyl butanoate
CID 54174835
cycloheptylmethyl hexanoate
CID 54549126
cycloheptylmethyl tridecanoate
CID 54548120
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
3-(butylamino)propyl 3-cyclohexylpropanoate
CID 82532321
propyl 3-(4-ethylcyclohexyl)propanoate
CID 59863738
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate?
The IUPAC name of 6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate (CID 91725827) is 6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate.
What is the SMILES notation for 6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate?
The canonical SMILES for 6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate is CCCOC(=O)CCCCC(=O)OCCC1CCCCC1.
What is the InChIKey of 6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate?
The InChIKey is AEBGNCLJZCVBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-2-13-20-16(18)10-6-7-11-17(19)21-14-12-15-8-4-3-5-9-15/h15H,2-14H2,1H3.
What are the key properties of 6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate?
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate is sourced from PubChem (CID 91725827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).