5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate

C18H30O4 — CID 91697789

IUPAC5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate
SMILESCC/C=C\CCOC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H30O4/c1-2-3-4-8-14-21-17(19)12-9-13-18(20)22-15-16-10-6-5-7-11-16/h3-4,16H,2,5-15H2,1H3/b4-3-
InChIKeyQTYYKNWRABMOKX-ARJAWSKDSA-N
MW310.43 g/mol
LogP4.18
Rot. Bonds10

About 5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate

5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate (PubChem CID 91697789) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate
PubChem CID91697789
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate
SMILESCC/C=C\CCOC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H30O4/c1-2-3-4-8-14-21-17(19)12-9-13-18(20)22-15-16-10-6-5-7-11-16/h3-4,16H,2,5-15H2,1H3/b4-3-
InChIKeyQTYYKNWRABMOKX-ARJAWSKDSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate?
The IUPAC name of 5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate (CID 91697789) is 5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate.
What is the SMILES notation for 5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate?
The canonical SMILES for 5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate is CC/C=C\CCOC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate?
The InChIKey is QTYYKNWRABMOKX-ARJAWSKDSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-8-14-21-17(19)12-9-13-18(20)22-15-16-10-6-5-7-11-16/h3-4,16H,2,5-15H2,1H3/b4-3-.
What are the key properties of 5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate?
5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate has a molecular weight of 310.43 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(cyclohexylmethyl) 1-O-[(Z)-hex-3-enyl] pentanedioate is sourced from PubChem (CID 91697789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).