dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate

C19H28O4 — CID 132558714

IUPACdicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
SMILESCC(=C/C(=O)OC1CCCCC1)/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C19H28O4/c1-15(14-19(21)23-17-10-6-3-7-11-17)12-13-18(20)22-16-8-4-2-5-9-16/h12-14,16-17H,2-11H2,1H3/b13-12+,15-14-
InChIKeyZGSOSQYFCUHCNN-NQDQBVNISA-N
MW320.43 g/mol
LogP4.24
Rot. Bonds5

About dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate

dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate (PubChem CID 132558714) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate.

Molecular Properties

Compound Namedicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
PubChem CID132558714
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namedicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
SMILESCC(=C/C(=O)OC1CCCCC1)/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C19H28O4/c1-15(14-19(21)23-17-10-6-3-7-11-17)12-13-18(20)22-16-8-4-2-5-9-16/h12-14,16-17H,2-11H2,1H3/b13-12+,15-14-
InChIKeyZGSOSQYFCUHCNN-NQDQBVNISA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate?
The IUPAC name of dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate (CID 132558714) is dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate.
What is the SMILES notation for dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate?
The canonical SMILES for dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate is CC(=C/C(=O)OC1CCCCC1)/C=C/C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate?
The InChIKey is ZGSOSQYFCUHCNN-NQDQBVNISA-N. The full InChI is InChI=1S/C19H28O4/c1-15(14-19(21)23-17-10-6-3-7-11-17)12-13-18(20)22-16-8-4-2-5-9-16/h12-14,16-17H,2-11H2,1H3/b13-12+,15-14-.
What are the key properties of dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate?
dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate has a molecular weight of 320.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate is sourced from PubChem (CID 132558714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).