(3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol

C19H36O — CID 134901904

IUPAC(3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol
SMILESCCCCC#C[C@@H](CCCCCCCC)[C@@H](O)C(C)C
InChIInChI=1S/C19H36O/c1-5-7-9-11-12-14-16-18(19(20)17(3)4)15-13-10-8-6-2/h17-20H,5-12,14,16H2,1-4H3/t18-,19-/m0/s1
InChIKeyZSNBOKQVYSUKMJ-OALUTQOASA-N
MW280.50 g/mol
LogP5.56
Rot. Bonds11

About (3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol

(3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol (PubChem CID 134901904) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is (3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol
PubChem CID134901904
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Name(3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol
SMILESCCCCC#C[C@@H](CCCCCCCC)[C@@H](O)C(C)C
InChIInChI=1S/C19H36O/c1-5-7-9-11-12-14-16-18(19(20)17(3)4)15-13-10-8-6-2/h17-20H,5-12,14,16H2,1-4H3/t18-,19-/m0/s1
InChIKeyZSNBOKQVYSUKMJ-OALUTQOASA-N
XLogP5.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol?
The IUPAC name of (3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol (CID 134901904) is (3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol.
What is the SMILES notation for (3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol?
The canonical SMILES for (3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol is CCCCC#C[C@@H](CCCCCCCC)[C@@H](O)C(C)C.
What is the InChIKey of (3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol?
The InChIKey is ZSNBOKQVYSUKMJ-OALUTQOASA-N. The full InChI is InChI=1S/C19H36O/c1-5-7-9-11-12-14-16-18(19(20)17(3)4)15-13-10-8-6-2/h17-20H,5-12,14,16H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol?
(3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol has a molecular weight of 280.50 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol is sourced from PubChem (CID 134901904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).