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Phylloquinone

C31H46O2 — CID 5284607

💊View drug profile → phytomenadione

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKeyMBWXNTAXLNYFJB-NKFFZRIASA-N
MW450.71 g/mol
LogP9.16
Rot. Bonds14

About Phylloquinone

Phylloquinone (PubChem CID 5284607) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound NamePhylloquinone
PubChem CID5284607
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Name2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKeyMBWXNTAXLNYFJB-NKFFZRIASA-N
XLogP9.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-Naphthoquinone
CID 8530
Menadione
CID 4055
Acetophenone
CID 7410
Anthraquinone
CID 6780
Vitamin K
CID 5280483
1,2-Naphthoquinone
CID 10667
Menatetrenone
CID 5282367
9,10-Phenanthrenedione
CID 6763
1-Phenyl-1-propanone
CID 7148
1-Phenyl-1,2-propanedione
CID 11363
Dibenzoylmethane
CID 8433

Frequently Asked Questions

What is the IUPAC name of Phylloquinone?
The IUPAC name of Phylloquinone (CID 5284607) is 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione.
What is the SMILES notation for Phylloquinone?
The canonical SMILES for Phylloquinone is CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of Phylloquinone?
The InChIKey is MBWXNTAXLNYFJB-NKFFZRIASA-N. The full InChI is InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1.
What are the key properties of Phylloquinone?
Phylloquinone has a molecular weight of 450.71 g/mol, XLogP of 9.16, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Phylloquinone is sourced from PubChem (CID 5284607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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