(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one

C31H56O2 — CID 10939489

IUPAC(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC1=C[C@@H](C)OC1=O
InChIInChI=1S/C31H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-28-29(2)33-31(30)32/h10-11,28-29H,3-9,12-27H2,1-2H3/b11-10-/t29-/m1/s1
InChIKeyFUVDRBZZKGXIMN-RBVRFEOHSA-N
MW460.79 g/mol
LogP10.41
Rot. Bonds24

About (2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one

(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one (PubChem CID 10939489) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is (2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
PubChem CID10939489
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Name(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC1=C[C@@H](C)OC1=O
InChIInChI=1S/C31H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-28-29(2)33-31(30)32/h10-11,28-29H,3-9,12-27H2,1-2H3/b11-10-/t29-/m1/s1
InChIKeyFUVDRBZZKGXIMN-RBVRFEOHSA-N
XLogP10.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-methyl-4-[14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-2H-furan-5-one
CID 162927180
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 14188599
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
(2S)-4-[(E)-16-[(2S,3S)-3-dodecyloxiran-2-yl]hexadec-13-enyl]-2-methyl-2H-furan-5-one
CID 154496528
4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
CID 163015609
4-[(11S,12S,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one
CID 10603239
(2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
CID 88860571
4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one
CID 10770098
(2S)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one
CID 101036422
(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one
CID 101256892
(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 52915941
(2R)-4-[12-[(2R,3R)-3-[2-[(2R,3S)-3-[2-[(2R,3R)-3-decyloxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 162895039

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one (CID 10939489) is (2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one is CCCCCCCC/C=C\CCCCCCCCCCCCCCCCC1=C[C@@H](C)OC1=O.
What is the InChIKey of (2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one?
The InChIKey is FUVDRBZZKGXIMN-RBVRFEOHSA-N. The full InChI is InChI=1S/C31H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-28-29(2)33-31(30)32/h10-11,28-29H,3-9,12-27H2,1-2H3/b11-10-/t29-/m1/s1.
What are the key properties of (2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one?
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 460.79 g/mol, XLogP of 10.41, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10939489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).