(4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one

C16H20O — CID 102318873

IUPAC(4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one
SMILESCCC(=O)[C@@H](C)C/C=C/C=C/c1ccccc1
InChIInChI=1S/C16H20O/c1-3-16(17)14(2)10-6-4-7-11-15-12-8-5-9-13-15/h4-9,11-14H,3,10H2,1-2H3/b6-4+,11-7+/t14-/m0/s1
InChIKeyQCRQTOJPDNPERU-ZSRCQLHLSA-N
MW228.34 g/mol
LogP4.26
Rot. Bonds6

About (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one

(4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one (PubChem CID 102318873) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one.

Molecular Properties

Compound Name(4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one
PubChem CID102318873
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one
SMILESCCC(=O)[C@@H](C)C/C=C/C=C/c1ccccc1
InChIInChI=1S/C16H20O/c1-3-16(17)14(2)10-6-4-7-11-15-12-8-5-9-13-15/h4-9,11-14H,3,10H2,1-2H3/b6-4+,11-7+/t14-/m0/s1
InChIKeyQCRQTOJPDNPERU-ZSRCQLHLSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one?
The IUPAC name of (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one (CID 102318873) is (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one.
What is the SMILES notation for (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one?
The canonical SMILES for (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one is CCC(=O)[C@@H](C)C/C=C/C=C/c1ccccc1.
What is the InChIKey of (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one?
The InChIKey is QCRQTOJPDNPERU-ZSRCQLHLSA-N. The full InChI is InChI=1S/C16H20O/c1-3-16(17)14(2)10-6-4-7-11-15-12-8-5-9-13-15/h4-9,11-14H,3,10H2,1-2H3/b6-4+,11-7+/t14-/m0/s1.
What are the key properties of (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one?
(4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one has a molecular weight of 228.34 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one is sourced from PubChem (CID 102318873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).