(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid

C24H36O4 — CID 158043135

IUPAC(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid
SMILESCC1=C(/C=C/C(=O)O)C(C)(C)CCC1.CC1=CCCC(C)(C)C1/C=C/C(=O)O
InChIInChI=1S/2C12H18O2/c2*1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7H,4-5,8H2,1-3H3,(H,13,14);5-7,10H,4,8H2,1-3H3,(H,13,14)/b2*7-6+
InChIKeyFIPCNIMSIVNEHA-YIKKBJQVSA-N
MW388.55 g/mol
LogP6.16
Rot. Bonds4

About (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid

(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid (PubChem CID 158043135) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid
PubChem CID158043135
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid
SMILESCC1=C(/C=C/C(=O)O)C(C)(C)CCC1.CC1=CCCC(C)(C)C1/C=C/C(=O)O
InChIInChI=1S/2C12H18O2/c2*1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7H,4-5,8H2,1-3H3,(H,13,14);5-7,10H,4,8H2,1-3H3,(H,13,14)/b2*7-6+
InChIKeyFIPCNIMSIVNEHA-YIKKBJQVSA-N
XLogP6.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid (CID 158043135) is (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid is CC1=C(/C=C/C(=O)O)C(C)(C)CCC1.CC1=CCCC(C)(C)C1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid?
The InChIKey is FIPCNIMSIVNEHA-YIKKBJQVSA-N. The full InChI is InChI=1S/2C12H18O2/c2*1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7H,4-5,8H2,1-3H3,(H,13,14);5-7,10H,4,8H2,1-3H3,(H,13,14)/b2*7-6+.
What are the key properties of (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid?
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid has a molecular weight of 388.55 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid is sourced from PubChem (CID 158043135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).