(3S)-2,2-dimethylhex-5-ene-1,3-diol

C8H16O2 — CID 53235915

IUPAC(3S)-2,2-dimethylhex-5-ene-1,3-diol
SMILESC=CC[C@H](O)C(C)(C)CO
InChIInChI=1S/C8H16O2/c1-4-5-7(10)8(2,3)6-9/h4,7,9-10H,1,5-6H2,2-3H3/t7-/m0/s1
InChIKeyIJNKEFJDDPWKQT-ZETCQYMHSA-N
MW144.21 g/mol
LogP0.94
Rot. Bonds4

About (3S)-2,2-dimethylhex-5-ene-1,3-diol

(3S)-2,2-dimethylhex-5-ene-1,3-diol (PubChem CID 53235915) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is (3S)-2,2-dimethylhex-5-ene-1,3-diol.

Molecular Properties

Compound Name(3S)-2,2-dimethylhex-5-ene-1,3-diol
PubChem CID53235915
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name(3S)-2,2-dimethylhex-5-ene-1,3-diol
SMILESC=CC[C@H](O)C(C)(C)CO
InChIInChI=1S/C8H16O2/c1-4-5-7(10)8(2,3)6-9/h4,7,9-10H,1,5-6H2,2-3H3/t7-/m0/s1
InChIKeyIJNKEFJDDPWKQT-ZETCQYMHSA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1,1,1-trichloropent-4-en-2-ol
CID 54233879
5-(dimethylamino)-5-methylhept-1-en-4-ol
CID 79064162
3-ethylhept-6-ene-3,4-diol
CID 57004244
(3S)-2,2-dimethyl-1-phenylmethoxyhex-5-en-3-ol
CID 53362755
2,2-dimethylheptane-1,3-diol
CID 57266054
4,4-dimethylhept-6-en-3-ol
CID 74440422
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
(3S)-2,2,4,4-tetramethylpentane-1,3-diol
CID 59590927
azane;pent-4-en-2-ol
CID 22149561
2,2-dimethylbutane-1,3-diol;methane
CID 158054850
2,3-dichloro-2,4-dimethylhept-6-en-1-ol
CID 18921068
lithium (3R)-3,5-dihydroxy-4,4-dimethylpentanoate
CID 23703538

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethylhex-5-ene-1,3-diol?
The IUPAC name of (3S)-2,2-dimethylhex-5-ene-1,3-diol (CID 53235915) is (3S)-2,2-dimethylhex-5-ene-1,3-diol.
What is the SMILES notation for (3S)-2,2-dimethylhex-5-ene-1,3-diol?
The canonical SMILES for (3S)-2,2-dimethylhex-5-ene-1,3-diol is C=CC[C@H](O)C(C)(C)CO.
What is the InChIKey of (3S)-2,2-dimethylhex-5-ene-1,3-diol?
The InChIKey is IJNKEFJDDPWKQT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-5-7(10)8(2,3)6-9/h4,7,9-10H,1,5-6H2,2-3H3/t7-/m0/s1.
What are the key properties of (3S)-2,2-dimethylhex-5-ene-1,3-diol?
(3S)-2,2-dimethylhex-5-ene-1,3-diol has a molecular weight of 144.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethylhex-5-ene-1,3-diol is sourced from PubChem (CID 53235915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).