(2E)-6-methyl-5-phenylhepta-2,6-dienal

C14H16O — CID 10856505

IUPAC(2E)-6-methyl-5-phenylhepta-2,6-dienal
SMILESC=C(C)C(C/C=C/C=O)c1ccccc1
InChIInChI=1S/C14H16O/c1-12(2)14(10-6-7-11-15)13-8-4-3-5-9-13/h3-9,11,14H,1,10H2,2H3/b7-6+
InChIKeyDEFJXZXXSPXMBJ-VOTSOKGWSA-N
MW200.28 g/mol
LogP3.49
Rot. Bonds5

About (2E)-6-methyl-5-phenylhepta-2,6-dienal

(2E)-6-methyl-5-phenylhepta-2,6-dienal (PubChem CID 10856505) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (2E)-6-methyl-5-phenylhepta-2,6-dienal.

Molecular Properties

Compound Name(2E)-6-methyl-5-phenylhepta-2,6-dienal
PubChem CID10856505
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(2E)-6-methyl-5-phenylhepta-2,6-dienal
SMILESC=C(C)C(C/C=C/C=O)c1ccccc1
InChIInChI=1S/C14H16O/c1-12(2)14(10-6-7-11-15)13-8-4-3-5-9-13/h3-9,11,14H,1,10H2,2H3/b7-6+
InChIKeyDEFJXZXXSPXMBJ-VOTSOKGWSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.49
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'}

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Related Compounds

(E)-5-phenylhept-2-enal
CID 122379804
3-methyl-2-phenylbut-3-en-1-amine
CID 67451506
(Z)-3-phenylhept-5-en-2-one
CID 5363833
(6-methyl-2-phenylhepta-1,5-dien-3-yl)benzene
CID 71416480
6,6-diphenylhex-2-enal
CID 175012355
5-benzoyl-6-oxo-6-phenylhex-2-enal
CID 173141184
(3R)-3-phenyl-3-(prop-1-en-2-ylamino)propanal
CID 169128641
3-phenylhexa-1,5-dien-2-ol
CID 173444348
(2R)-5-methyl-2-phenylhex-4-enoic acid
CID 71722760
methyl 2-phenylhex-4-enoate
CID 141185877
bis(1-phenylethylselanyl)methanone
CID 141086634
(2-methyl-1-prop-2-enoxyprop-2-enyl)benzene
CID 15361416

Frequently Asked Questions

What is the IUPAC name of (2E)-6-methyl-5-phenylhepta-2,6-dienal?
The IUPAC name of (2E)-6-methyl-5-phenylhepta-2,6-dienal (CID 10856505) is (2E)-6-methyl-5-phenylhepta-2,6-dienal.
What is the SMILES notation for (2E)-6-methyl-5-phenylhepta-2,6-dienal?
The canonical SMILES for (2E)-6-methyl-5-phenylhepta-2,6-dienal is C=C(C)C(C/C=C/C=O)c1ccccc1.
What is the InChIKey of (2E)-6-methyl-5-phenylhepta-2,6-dienal?
The InChIKey is DEFJXZXXSPXMBJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16O/c1-12(2)14(10-6-7-11-15)13-8-4-3-5-9-13/h3-9,11,14H,1,10H2,2H3/b7-6+.
What are the key properties of (2E)-6-methyl-5-phenylhepta-2,6-dienal?
(2E)-6-methyl-5-phenylhepta-2,6-dienal has a molecular weight of 200.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-methyl-5-phenylhepta-2,6-dienal is sourced from PubChem (CID 10856505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).