(2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one

C11H14O2 — CID 72793489

IUPAC(2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one
SMILESCCCCC#CC1=C[C@H](C)OC1=O
InChIInChI=1S/C11H14O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h8-9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyRLEFXASAVMORPF-VIFPVBQESA-N
MW178.23 g/mol
LogP2.05
Rot. Bonds2

About (2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one

(2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one (PubChem CID 72793489) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one
PubChem CID72793489
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one
SMILESCCCCC#CC1=C[C@H](C)OC1=O
InChIInChI=1S/C11H14O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h8-9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyRLEFXASAVMORPF-VIFPVBQESA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethylfuran-2(5H)-one
CID 318158
Isopropyl 2-methyl-2E-pentenoate
CID 15071057
Dominicalure I
CID 11830104
(2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one
CID 10081567
2-Pentyl 2-methyl-2-pentenoate
CID 9855670
5-Ethyl-3,4-dimethylfuran-2(5H)-one
CID 12680873
2(5H)-Furanone, 3-methyl-5-propyl-
CID 11062471
5-Ethyl-3-methylfuran-2(5H)-one
CID 13297888
2-but-3-enyl-4-methyl-2H-furan-5-one
CID 12066115
1-Methylethyl (2z)-2-methyl-2-pentenoate
CID 15071058
methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate
CID 44632200
1-Ethynyl-2-methylpent-2-en-1-yl 3-methylbut-2-enoate
CID 129849979

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one (CID 72793489) is (2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one is CCCCC#CC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one?
The InChIKey is RLEFXASAVMORPF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h8-9H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one?
(2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one has a molecular weight of 178.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one is sourced from PubChem (CID 72793489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).