(2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal

C14H16O — CID 142809063

IUPAC(2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal
SMILESC/C(=C/c1ccccc1)[C@@H](C)/C=C\C=O
InChIInChI=1S/C14H16O/c1-12(7-6-10-15)13(2)11-14-8-4-3-5-9-14/h3-12H,1-2H3/b7-6-,13-11-/t12-/m0/s1
InChIKeyAPOCSPIKKUAPSN-HLCQCOSQSA-N
MW200.28 g/mol
LogP3.48
Rot. Bonds4

About (2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal

(2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal (PubChem CID 142809063) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal.

Molecular Properties

Compound Name(2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal
PubChem CID142809063
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal
SMILESC/C(=C/c1ccccc1)[C@@H](C)/C=C\C=O
InChIInChI=1S/C14H16O/c1-12(7-6-10-15)13(2)11-14-8-4-3-5-9-14/h3-12H,1-2H3/b7-6-,13-11-/t12-/m0/s1
InChIKeyAPOCSPIKKUAPSN-HLCQCOSQSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.48
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'}

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Related Compounds

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CID 174831174

Frequently Asked Questions

What is the IUPAC name of (2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal?
The IUPAC name of (2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal (CID 142809063) is (2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal.
What is the SMILES notation for (2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal?
The canonical SMILES for (2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal is C/C(=C/c1ccccc1)[C@@H](C)/C=C\C=O.
What is the InChIKey of (2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal?
The InChIKey is APOCSPIKKUAPSN-HLCQCOSQSA-N. The full InChI is InChI=1S/C14H16O/c1-12(7-6-10-15)13(2)11-14-8-4-3-5-9-14/h3-12H,1-2H3/b7-6-,13-11-/t12-/m0/s1.
What are the key properties of (2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal?
(2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal has a molecular weight of 200.28 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S,5Z)-4,5-dimethyl-6-phenylhexa-2,5-dienal is sourced from PubChem (CID 142809063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).