1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate

C16H26O4 — CID 150741922

IUPAC1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCOC(=O)C1CCCC(C(=O)OC2CC2)C1
InChIInChI=1S/C16H26O4/c1-2-3-4-10-19-15(17)12-6-5-7-13(11-12)16(18)20-14-8-9-14/h12-14H,2-11H2,1H3
InChIKeyJUAPNZVBRWDBTI-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.23
Rot. Bonds7

About 1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate

1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate (PubChem CID 150741922) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
PubChem CID150741922
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCOC(=O)C1CCCC(C(=O)OC2CC2)C1
InChIInChI=1S/C16H26O4/c1-2-3-4-10-19-15(17)12-6-5-7-13(11-12)16(18)20-14-8-9-14/h12-14H,2-11H2,1H3
InChIKeyJUAPNZVBRWDBTI-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.23
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

1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
3-O-hexyl 1-O-(5-methylhexyl) cyclohexane-1,3-dicarboxylate
CID 66983874
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365

Frequently Asked Questions

What is the IUPAC name of 1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate (CID 150741922) is 1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate is CCCCCOC(=O)C1CCCC(C(=O)OC2CC2)C1.
What is the InChIKey of 1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate?
The InChIKey is JUAPNZVBRWDBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-10-19-15(17)12-6-5-7-13(11-12)16(18)20-14-8-9-14/h12-14H,2-11H2,1H3.
What are the key properties of 1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate?
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 150741922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).