(2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal

C17H24O — CID 10610326

IUPAC(2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal
SMILESCC1=C(/C=C/C(C)=C\C=C\C=O)C(C)(C)CCC1
InChIInChI=1S/C17H24O/c1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4/h5-6,8,10-11,13H,7,9,12H2,1-4H3/b6-5+,11-10+,14-8-
InChIKeyKVUQHDFCCNKQPV-DGMOQWLZSA-N
MW244.38 g/mol
LogP4.77
Rot. Bonds4

About (2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal

(2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal (PubChem CID 10610326) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is (2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal
PubChem CID10610326
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name(2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal
SMILESCC1=C(/C=C/C(C)=C\C=C\C=O)C(C)(C)CCC1
InChIInChI=1S/C17H24O/c1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4/h5-6,8,10-11,13H,7,9,12H2,1-4H3/b6-5+,11-10+,14-8-
InChIKeyKVUQHDFCCNKQPV-DGMOQWLZSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal?
The IUPAC name of (2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal (CID 10610326) is (2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal.
What is the SMILES notation for (2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal?
The canonical SMILES for (2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal is CC1=C(/C=C/C(C)=C\C=C\C=O)C(C)(C)CCC1.
What is the InChIKey of (2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal?
The InChIKey is KVUQHDFCCNKQPV-DGMOQWLZSA-N. The full InChI is InChI=1S/C17H24O/c1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4/h5-6,8,10-11,13H,7,9,12H2,1-4H3/b6-5+,11-10+,14-8-.
What are the key properties of (2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal?
(2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal has a molecular weight of 244.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal is sourced from PubChem (CID 10610326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).