(4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one

C16H20O — CID 163187077

IUPAC(4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one
SMILESCC(=O)C/C(C)=C/[C@@H](C)/C=C/c1ccccc1
InChIInChI=1S/C16H20O/c1-13(11-14(2)12-15(3)17)9-10-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3/b10-9+,14-11+/t13-/m0/s1
InChIKeyYJDWKXOTCMKVRE-NDBRTZQOSA-N
MW228.34 g/mol
LogP4.26
Rot. Bonds5

About (4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one

(4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one (PubChem CID 163187077) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one.

Molecular Properties

Compound Name(4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one
PubChem CID163187077
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one
SMILESCC(=O)C/C(C)=C/[C@@H](C)/C=C/c1ccccc1
InChIInChI=1S/C16H20O/c1-13(11-14(2)12-15(3)17)9-10-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3/b10-9+,14-11+/t13-/m0/s1
InChIKeyYJDWKXOTCMKVRE-NDBRTZQOSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one?
The IUPAC name of (4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one (CID 163187077) is (4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one.
What is the SMILES notation for (4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one?
The canonical SMILES for (4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one is CC(=O)C/C(C)=C/[C@@H](C)/C=C/c1ccccc1.
What is the InChIKey of (4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one?
The InChIKey is YJDWKXOTCMKVRE-NDBRTZQOSA-N. The full InChI is InChI=1S/C16H20O/c1-13(11-14(2)12-15(3)17)9-10-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3/b10-9+,14-11+/t13-/m0/s1.
What are the key properties of (4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one?
(4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one has a molecular weight of 228.34 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S,7E)-4,6-dimethyl-8-phenylocta-4,7-dien-2-one is sourced from PubChem (CID 163187077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).