(2S)-3,3-dimethylhex-5-en-2-ol

C8H16O — CID 102526529

IUPAC(2S)-3,3-dimethylhex-5-en-2-ol
SMILESC=CCC(C)(C)[C@H](C)O
InChIInChI=1S/C8H16O/c1-5-6-8(3,4)7(2)9/h5,7,9H,1,6H2,2-4H3/t7-/m0/s1
InChIKeyIITURHFWNQUYEC-ZETCQYMHSA-N
MW128.21 g/mol
LogP1.97
Rot. Bonds3

About (2S)-3,3-dimethylhex-5-en-2-ol

(2S)-3,3-dimethylhex-5-en-2-ol (PubChem CID 102526529) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is (2S)-3,3-dimethylhex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-3,3-dimethylhex-5-en-2-ol
PubChem CID102526529
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name(2S)-3,3-dimethylhex-5-en-2-ol
SMILESC=CCC(C)(C)[C@H](C)O
InChIInChI=1S/C8H16O/c1-5-6-8(3,4)7(2)9/h5,7,9H,1,6H2,2-4H3/t7-/m0/s1
InChIKeyIITURHFWNQUYEC-ZETCQYMHSA-N
XLogP1.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 51.97
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

2,2-Dimethylhex-5-en-1-ol
CID 10240821
2,2-Dimethyl-5-hexen-3-ol
CID 140556
5-Methyl-1-hepten-4-ol
CID 145341
3,6-Dimethyl-3-vinylhept-5-en-2-ol
CID 3020401
4-Methyl-6-hepten-3-ol
CID 547700
4,4-Dimethyl-5-hexen-1-ol
CID 12511056
(3R,4S,5R)-3,5-dimethylhept-1-en-4-ol
CID 12703995
4,4-Bis(hydroxymethyl)-1,6-heptadiene
CID 13157912
(4R,5S)-5-methylhept-1-en-4-ol
CID 14396925
2-Methyl-6-hepten-3-ol
CID 144868
(2S,3S)-3-methylhex-5-en-2-ol
CID 13280480
2-Ethyl-2-methylpent-4-en-1-ol
CID 126972063

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethylhex-5-en-2-ol?
The IUPAC name of (2S)-3,3-dimethylhex-5-en-2-ol (CID 102526529) is (2S)-3,3-dimethylhex-5-en-2-ol.
What is the SMILES notation for (2S)-3,3-dimethylhex-5-en-2-ol?
The canonical SMILES for (2S)-3,3-dimethylhex-5-en-2-ol is C=CCC(C)(C)[C@H](C)O.
What is the InChIKey of (2S)-3,3-dimethylhex-5-en-2-ol?
The InChIKey is IITURHFWNQUYEC-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O/c1-5-6-8(3,4)7(2)9/h5,7,9H,1,6H2,2-4H3/t7-/m0/s1.
What are the key properties of (2S)-3,3-dimethylhex-5-en-2-ol?
(2S)-3,3-dimethylhex-5-en-2-ol has a molecular weight of 128.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethylhex-5-en-2-ol is sourced from PubChem (CID 102526529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).