(2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one

C13H14O2 — CID 10081567

IUPAC(2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one
SMILESC=C(C#CC=C(C)C)C1=C[C@H](C)OC1=O
InChIInChI=1S/C13H14O2/c1-9(2)6-5-7-10(3)12-8-11(4)15-13(12)14/h6,8,11H,3H2,1-2,4H3/t11-/m0/s1
InChIKeyIWINLURPOFHRBJ-NSHDSACASA-N
MW202.25 g/mol
LogP2.38
Rot. Bonds1

About (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one

(2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one (PubChem CID 10081567) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one
PubChem CID10081567
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one
SMILESC=C(C#CC=C(C)C)C1=C[C@H](C)OC1=O
InChIInChI=1S/C13H14O2/c1-9(2)6-5-7-10(3)12-8-11(4)15-13(12)14/h6,8,11H,3H2,1-2,4H3/t11-/m0/s1
InChIKeyIWINLURPOFHRBJ-NSHDSACASA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

Isopropyl 2,4-dimethyl-2E,4E-heptadienoate
CID 20056444
(5R)-5-(1E)-1,3-Butadien-1-yl-3-(1E)-1-propen-1-yl-2(5H)-furanone
CID 10965058
Vibralactone R
CID 132566489
(2R)-4-[(Z)-11-hydroxyundec-2-en-5,7,9-triynyl]-2-methyl-2H-furan-5-one
CID 11821130
2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one
CID 85348725
3-ethyl-5-methyl-2(5H)-furanone
CID 12320139
(2R)-2-but-3-enyl-4-[(E)-prop-1-enyl]-2H-furan-5-one
CID 10241367
Ethyl cyclopenta-1,3-diene-1-carboxylate
CID 517124
2,4-diethyl-2H-furan-5-one
CID 68023935
Ethyl 6-methylcyclohexa-1,5-diene-1-carboxylate
CID 11643986
(2S)-4-hex-1-ynyl-2-methyl-2H-furan-5-one
CID 72793489
2,4-dimethyl-3-(3-methylbuta-1,2-dienyl)-2H-furan-5-one
CID 86094743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one (CID 10081567) is (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one is C=C(C#CC=C(C)C)C1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one?
The InChIKey is IWINLURPOFHRBJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H14O2/c1-9(2)6-5-7-10(3)12-8-11(4)15-13(12)14/h6,8,11H,3H2,1-2,4H3/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one?
(2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one has a molecular weight of 202.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(6-methylhepta-1,5-dien-3-yn-2-yl)-2H-furan-5-one is sourced from PubChem (CID 10081567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).