dicyclohexyl (E)-hex-3-enedioate

C18H28O4 — CID 22630162

IUPACdicyclohexyl (E)-hex-3-enedioate
SMILESO=C(C/C=C/CC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C18H28O4/c19-17(21-15-9-3-1-4-10-15)13-7-8-14-18(20)22-16-11-5-2-6-12-16/h7-8,15-16H,1-6,9-14H2/b8-7+
InChIKeyJVVHRLQUGMTTKD-BQYQJAHWSA-N
MW308.42 g/mol
LogP4.07
Rot. Bonds6

About dicyclohexyl (E)-hex-3-enedioate

dicyclohexyl (E)-hex-3-enedioate (PubChem CID 22630162) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is dicyclohexyl (E)-hex-3-enedioate.

Molecular Properties

Compound Namedicyclohexyl (E)-hex-3-enedioate
PubChem CID22630162
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namedicyclohexyl (E)-hex-3-enedioate
SMILESO=C(C/C=C/CC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C18H28O4/c19-17(21-15-9-3-1-4-10-15)13-7-8-14-18(20)22-16-11-5-2-6-12-16/h7-8,15-16H,1-6,9-14H2/b8-7+
InChIKeyJVVHRLQUGMTTKD-BQYQJAHWSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dicyclohexyl (E)-hex-3-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl (E)-hex-3-enedioate?
The IUPAC name of dicyclohexyl (E)-hex-3-enedioate (CID 22630162) is dicyclohexyl (E)-hex-3-enedioate.
What is the SMILES notation for dicyclohexyl (E)-hex-3-enedioate?
The canonical SMILES for dicyclohexyl (E)-hex-3-enedioate is O=C(C/C=C/CC(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of dicyclohexyl (E)-hex-3-enedioate?
The InChIKey is JVVHRLQUGMTTKD-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H28O4/c19-17(21-15-9-3-1-4-10-15)13-7-8-14-18(20)22-16-11-5-2-6-12-16/h7-8,15-16H,1-6,9-14H2/b8-7+.
What are the key properties of dicyclohexyl (E)-hex-3-enedioate?
dicyclohexyl (E)-hex-3-enedioate has a molecular weight of 308.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl (E)-hex-3-enedioate is sourced from PubChem (CID 22630162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).