(4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal

C12H18O — CID 6504440

IUPAC(4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal
SMILESCC1=CC/C(=C(\C)CCC=O)CC1
InChIInChI=1S/C12H18O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5,9H,3-4,6-8H2,1-2H3/b12-11-
InChIKeyDIXPNXMCGXWBQL-QXMHVHEDSA-N
MW178.27 g/mol
LogP3.41
Rot. Bonds3

About (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal

(4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal (PubChem CID 6504440) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal.

Molecular Properties

Compound Name(4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal
PubChem CID6504440
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal
SMILESCC1=CC/C(=C(\C)CCC=O)CC1
InChIInChI=1S/C12H18O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5,9H,3-4,6-8H2,1-2H3/b12-11-
InChIKeyDIXPNXMCGXWBQL-QXMHVHEDSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.41
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal?
The IUPAC name of (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal (CID 6504440) is (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal.
What is the SMILES notation for (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal?
The canonical SMILES for (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal is CC1=CC/C(=C(\C)CCC=O)CC1.
What is the InChIKey of (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal?
The InChIKey is DIXPNXMCGXWBQL-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H18O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5,9H,3-4,6-8H2,1-2H3/b12-11-.
What are the key properties of (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal?
(4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal has a molecular weight of 178.27 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal is sourced from PubChem (CID 6504440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).