(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal

C17H26O — CID 11230369

IUPAC(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal
SMILESCC1=CCCC(C)(C)C1/C=C/C(=C/C=O)C(C)C
InChIInChI=1S/C17H26O/c1-13(2)15(10-12-18)8-9-16-14(3)7-6-11-17(16,4)5/h7-10,12-13,16H,6,11H2,1-5H3/b9-8+,15-10-
InChIKeyPJDUSCRLULZZOE-QCAIBQKMSA-N
MW246.39 g/mol
LogP4.71
Rot. Bonds4

About (2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal

(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal (PubChem CID 11230369) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal
PubChem CID11230369
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal
SMILESCC1=CCCC(C)(C)C1/C=C/C(=C/C=O)C(C)C
InChIInChI=1S/C17H26O/c1-13(2)15(10-12-18)8-9-16-14(3)7-6-11-17(16,4)5/h7-10,12-13,16H,6,11H2,1-5H3/b9-8+,15-10-
InChIKeyPJDUSCRLULZZOE-QCAIBQKMSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743365
1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
CID 57134465
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol
CID 21388154
(E)-2,3-dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 6437431
6-(4-methoxy-3-methylbuta-1,3-dienyl)-1,5,5-trimethylcyclohexene
CID 141385053
6-(3-methoxybut-1-enyl)-1,5,5-trimethylcyclohexene
CID 54139758
(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 117068084
(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 23539746
(Z)-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enal
CID 20838852
(Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626454
(Z,3S)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-ol
CID 125183462
6-[(E)-3-methoxybut-1-enyl]-1,5,5-trimethylcyclohexene;methoxymethane
CID 70502775

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal?
The IUPAC name of (2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal (CID 11230369) is (2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal is CC1=CCCC(C)(C)C1/C=C/C(=C/C=O)C(C)C.
What is the InChIKey of (2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal?
The InChIKey is PJDUSCRLULZZOE-QCAIBQKMSA-N. The full InChI is InChI=1S/C17H26O/c1-13(2)15(10-12-18)8-9-16-14(3)7-6-11-17(16,4)5/h7-10,12-13,16H,6,11H2,1-5H3/b9-8+,15-10-.
What are the key properties of (2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal?
(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal has a molecular weight of 246.39 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal is sourced from PubChem (CID 11230369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).