(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122
(4R)-4-[(1S)-1-(methoxymethoxy)-2-methylpropyl]-2-methyloct-2-ene
CID 11746813
(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal
CID 10799386
2-(1-hydroxy-2-methylpropyl)decanal
CID 15369590
tert-butyl-dimethyl-[(3S,4R)-2-methyl-4-(2-methylprop-1-enyl)octan-3-yl]oxysilane
CID 11045214
(5S,6S)-5-(methoxymethoxy)-6-(2-methylprop-1-enyl)decane
CID 11832053
(4S)-4-ethyl-2,5-dimethylhex-2-ene
CID 59076460
2-methyldodecane-3,4-diol
CID 103456553
2,4-dimethyldec-2-ene
CID 522542
[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
CID 11055780
butyl-ethylsulfanyl-dihydroxyphosphanium
CID 172772660
(5S,6S,7R,8R)-5,7-dimethyltridecane-6,8-diol
CID 102436924

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).