(3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol

C13H26O — CID 11030809

IUPAC(3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol
SMILESCCCC[C@@H](C=C(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C13H26O/c1-6-7-8-12(9-10(2)3)13(14)11(4)5/h9,11-14H,6-8H2,1-5H3/t12-,13-/m0/s1
InChIKeyOTZCTTWOMUHFOL-STQMWFEESA-N
MW198.35 g/mol
LogP3.78
Rot. Bonds6

About (3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol

(3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol (PubChem CID 11030809) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is (3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol.

Molecular Properties

Compound Name(3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol
PubChem CID11030809
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name(3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol
SMILESCCCC[C@@H](C=C(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C13H26O/c1-6-7-8-12(9-10(2)3)13(14)11(4)5/h9,11-14H,6-8H2,1-5H3/t12-,13-/m0/s1
InChIKeyOTZCTTWOMUHFOL-STQMWFEESA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol?
The IUPAC name of (3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol (CID 11030809) is (3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol.
What is the SMILES notation for (3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol?
The canonical SMILES for (3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol is CCCC[C@@H](C=C(C)C)[C@@H](O)C(C)C.
What is the InChIKey of (3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol?
The InChIKey is OTZCTTWOMUHFOL-STQMWFEESA-N. The full InChI is InChI=1S/C13H26O/c1-6-7-8-12(9-10(2)3)13(14)11(4)5/h9,11-14H,6-8H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol?
(3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol has a molecular weight of 198.35 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol is sourced from PubChem (CID 11030809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).