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

C9H18O — CID 14979803

IUPAC(3R,4S)-2,4,5-trimethylhex-5-en-3-ol
SMILESC=C(C)[C@H](C)[C@H](O)C(C)C
InChIInChI=1S/C9H18O/c1-6(2)8(5)9(10)7(3)4/h7-10H,1H2,2-5H3/t8-,9+/m0/s1
InChIKeyCEAMTQJGICVZKX-DTWKUNHWSA-N
MW142.24 g/mol
LogP2.22
Rot. Bonds3

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

(3R,4S)-2,4,5-trimethylhex-5-en-3-ol (PubChem CID 14979803) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is (3R,4S)-2,4,5-trimethylhex-5-en-3-ol.

Molecular Properties

Compound Name(3R,4S)-2,4,5-trimethylhex-5-en-3-ol
PubChem CID14979803
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name(3R,4S)-2,4,5-trimethylhex-5-en-3-ol
SMILESC=C(C)[C@H](C)[C@H](O)C(C)C
InChIInChI=1S/C9H18O/c1-6(2)8(5)9(10)7(3)4/h7-10H,1H2,2-5H3/t8-,9+/m0/s1
InChIKeyCEAMTQJGICVZKX-DTWKUNHWSA-N
XLogP2.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

(3S,4S)-2,4,5-trimethylhex-5-en-3-ol
CID 14979804
(3R)-4-methylpentane-2,3-diol
CID 59911125
2,3-dimethylbutane;bis(2,3-dimethylbut-1-ene)
CID 158413804
3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene
CID 163218774
CID 123438573
CID 123438573
4,4-dichloro-2,3-dimethylbut-1-ene
CID 142049943
3,4,5-trimethylhex-5-en-2-one
CID 123545933
2,4-dimethyl-3-propan-2-ylpent-1-ene
CID 91388460
acetylene;2-methylbutane;(3S)-2,3,4-trimethylpent-1-ene
CID 163218839
4-methoxy-2,3-dimethylpent-1-ene
CID 13025009
(4S)-2,3,4-trimethylhex-1-ene
CID 169204479
5,6-dimethylhept-6-ene-1,4-diol
CID 22323961

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,4,5-trimethylhex-5-en-3-ol?
The IUPAC name of (3R,4S)-2,4,5-trimethylhex-5-en-3-ol (CID 14979803) is (3R,4S)-2,4,5-trimethylhex-5-en-3-ol.
What is the SMILES notation for (3R,4S)-2,4,5-trimethylhex-5-en-3-ol?
The canonical SMILES for (3R,4S)-2,4,5-trimethylhex-5-en-3-ol is C=C(C)[C@H](C)[C@H](O)C(C)C.
What is the InChIKey of (3R,4S)-2,4,5-trimethylhex-5-en-3-ol?
The InChIKey is CEAMTQJGICVZKX-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H18O/c1-6(2)8(5)9(10)7(3)4/h7-10H,1H2,2-5H3/t8-,9+/m0/s1.
What are the key properties of (3R,4S)-2,4,5-trimethylhex-5-en-3-ol?
(3R,4S)-2,4,5-trimethylhex-5-en-3-ol has a molecular weight of 142.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,4,5-trimethylhex-5-en-3-ol is sourced from PubChem (CID 14979803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).