(2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one

C16H24O3 — CID 56595375

IUPAC(2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one
SMILESC=C(C(C)=O)[C@@H](CCCCCCC)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C16H24O3/c1-4-5-6-7-8-9-14(12(2)13(3)17)15-10-11-16(18)19-15/h10-11,14-15H,2,4-9H2,1,3H3/t14-,15+/m1/s1
InChIKeySYRZRLDHYYHPBG-CABCVRRESA-N
MW264.36 g/mol
LogP3.59
Rot. Bonds9

About (2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one

(2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one (PubChem CID 56595375) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one
PubChem CID56595375
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one
SMILESC=C(C(C)=O)[C@@H](CCCCCCC)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C16H24O3/c1-4-5-6-7-8-9-14(12(2)13(3)17)15-10-11-16(18)19-15/h10-11,14-15H,2,4-9H2,1,3H3/t14-,15+/m1/s1
InChIKeySYRZRLDHYYHPBG-CABCVRRESA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
CID 101421510
(2R)-2-[(1R)-1-hydroxyhexyl]-2H-furan-5-one
CID 12733520
(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one
CID 101053591
(4R)-4-hydroxy-3-methylideneundecan-2-one
CID 102477580
3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
CID 75995977
2-(3-oxobut-1-en-2-yl)undecanal
CID 86086955
3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
CID 19385051
2-(diethoxymethyl)-2H-furan-5-one
CID 10559449
(2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one
CID 135044590
2-(2-methylnonan-2-yl)-2H-furan-5-one
CID 129257118
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
(2R,3S)-3-[tert-butyl(dimethyl)silyl]-2-undecyl-2,3-dihydropyran-6-one
CID 11337567

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one (CID 56595375) is (2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one is C=C(C(C)=O)[C@@H](CCCCCCC)[C@@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one?
The InChIKey is SYRZRLDHYYHPBG-CABCVRRESA-N. The full InChI is InChI=1S/C16H24O3/c1-4-5-6-7-8-9-14(12(2)13(3)17)15-10-11-16(18)19-15/h10-11,14-15H,2,4-9H2,1,3H3/t14-,15+/m1/s1.
What are the key properties of (2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one?
(2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one has a molecular weight of 264.36 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one is sourced from PubChem (CID 56595375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).