1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C23H32O4 — CID 174306879

IUPAC1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=CC1CCC(C(=C)C)CC1C(=C)C.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C14H22.C9H10O4/c1-6-12-7-8-13(10(2)3)9-14(12)11(4)5;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h6,12-14H,1-2,4,7-9H2,3,5H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyPBSCLFSQNVSOEK-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.41
Rot. Bonds5

About 1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174306879) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174306879
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=CC1CCC(C(=C)C)CC1C(=C)C.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C14H22.C9H10O4/c1-6-12-7-8-13(10(2)3)9-14(12)11(4)5;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h6,12-14H,1-2,4,7-9H2,3,5H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyPBSCLFSQNVSOEK-UHFFFAOYSA-N
XLogP5.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174306879) is 1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is C=CC1CCC(C(=C)C)CC1C(=C)C.CC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is PBSCLFSQNVSOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C9H10O4/c1-6-12-7-8-13(10(2)3)9-14(12)11(4)5;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h6,12-14H,1-2,4,7-9H2,3,5H3;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 372.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174306879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).