1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate

C18H32O4 — CID 91707052

IUPAC1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate
SMILESCCCC(CC)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H32O4/c1-3-9-16(4-2)22-18(20)13-8-12-17(19)21-14-15-10-6-5-7-11-15/h15-16H,3-14H2,1-2H3
InChIKeyCKSZRTMIFMNOPJ-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.40
Rot. Bonds10

About 1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate

1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate (PubChem CID 91707052) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate
PubChem CID91707052
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate
SMILESCCCC(CC)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H32O4/c1-3-9-16(4-2)22-18(20)13-8-12-17(19)21-14-15-10-6-5-7-11-15/h15-16H,3-14H2,1-2H3
InChIKeyCKSZRTMIFMNOPJ-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(cyclohexylmethyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91707057
1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
CID 91707082
cycloheptylmethyl hexanoate
CID 54549126
1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008
1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
CID 91707019
1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91707096
cycloheptylmethyl tridecanoate
CID 54548120
5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate
CID 91705688
5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
cyclobutylmethyl octanoate
CID 176885511
hexan-3-yl 5-chloro-5-oxopentanoate
CID 91714512

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate (CID 91707052) is 1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate is CCCC(CC)OC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate?
The InChIKey is CKSZRTMIFMNOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-9-16(4-2)22-18(20)13-8-12-17(19)21-14-15-10-6-5-7-11-15/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate?
1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.40, 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-hexan-3-yl pentanedioate is sourced from PubChem (CID 91707052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).