(3S,4R)-2,2,4-trimethylhex-5-en-3-ol

C9H18O — CID 11182665

IUPAC(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
SMILESC=C[C@@H](C)[C@H](O)C(C)(C)C
InChIInChI=1S/C9H18O/c1-6-7(2)8(10)9(3,4)5/h6-8,10H,1H2,2-5H3/t7-,8+/m1/s1
InChIKeyAGOZZBSBTYEUPQ-SFYZADRCSA-N
MW142.24 g/mol
LogP2.22
Rot. Bonds2

About (3S,4R)-2,2,4-trimethylhex-5-en-3-ol

(3S,4R)-2,2,4-trimethylhex-5-en-3-ol (PubChem CID 11182665) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is (3S,4R)-2,2,4-trimethylhex-5-en-3-ol.

Molecular Properties

Compound Name(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
PubChem CID11182665
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
SMILESC=C[C@@H](C)[C@H](O)C(C)(C)C
InChIInChI=1S/C9H18O/c1-6-7(2)8(10)9(3,4)5/h6-8,10H,1H2,2-5H3/t7-,8+/m1/s1
InChIKeyAGOZZBSBTYEUPQ-SFYZADRCSA-N
XLogP2.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol
CID 23207997
methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate
CID 11139435
3,4-dimethylhexa-1,5-diene
CID 521244
2,2,5-trimethylhexane-3,4-diol
CID 103456431
(3S)-4-methyl-4-sulfanylpent-1-en-3-ol
CID 90370975
(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol
CID 100972297
tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate
CID 10061755
2,2,6,6-tetramethylheptane-3,4,5-triol
CID 18916262
azane;4-methylpent-1-en-3-ol
CID 175575018
3,4,7,8-tetramethylnona-1,5-diene
CID 123537739
3-tert-butylpenta-1,4-diene
CID 12556609
(3R,4R)-3-methylhept-1-en-5-yn-4-ol
CID 13296357

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,2,4-trimethylhex-5-en-3-ol?
The IUPAC name of (3S,4R)-2,2,4-trimethylhex-5-en-3-ol (CID 11182665) is (3S,4R)-2,2,4-trimethylhex-5-en-3-ol.
What is the SMILES notation for (3S,4R)-2,2,4-trimethylhex-5-en-3-ol?
The canonical SMILES for (3S,4R)-2,2,4-trimethylhex-5-en-3-ol is C=C[C@@H](C)[C@H](O)C(C)(C)C.
What is the InChIKey of (3S,4R)-2,2,4-trimethylhex-5-en-3-ol?
The InChIKey is AGOZZBSBTYEUPQ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H18O/c1-6-7(2)8(10)9(3,4)5/h6-8,10H,1H2,2-5H3/t7-,8+/m1/s1.
What are the key properties of (3S,4R)-2,2,4-trimethylhex-5-en-3-ol?
(3S,4R)-2,2,4-trimethylhex-5-en-3-ol has a molecular weight of 142.24 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,2,4-trimethylhex-5-en-3-ol is sourced from PubChem (CID 11182665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).