(3S)-2,2-dimethylpent-4-ene-1,3-diol

C7H14O2 — CID 124508323

IUPAC(3S)-2,2-dimethylpent-4-ene-1,3-diol
SMILESC=C[C@H](O)C(C)(C)CO
InChIInChI=1S/C7H14O2/c1-4-6(9)7(2,3)5-8/h4,6,8-9H,1,5H2,2-3H3/t6-/m0/s1
InChIKeyZAVXOVSJAHSKLQ-LURJTMIESA-N
MW130.19 g/mol
LogP0.55
Rot. Bonds3

About (3S)-2,2-dimethylpent-4-ene-1,3-diol

(3S)-2,2-dimethylpent-4-ene-1,3-diol (PubChem CID 124508323) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (3S)-2,2-dimethylpent-4-ene-1,3-diol.

Molecular Properties

Compound Name(3S)-2,2-dimethylpent-4-ene-1,3-diol
PubChem CID124508323
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(3S)-2,2-dimethylpent-4-ene-1,3-diol
SMILESC=C[C@H](O)C(C)(C)CO
InChIInChI=1S/C7H14O2/c1-4-6(9)7(2,3)5-8/h4,6,8-9H,1,5H2,2-3H3/t6-/m0/s1
InChIKeyZAVXOVSJAHSKLQ-LURJTMIESA-N
XLogP0.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.55
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

1,3-Propanediol, 2-allyl-2-methyl-
CID 213085
Pent-4-ene-1,3-diol
CID 11126191
4,4-Dimethylpent-1-en-3-ol
CID 12593028
(3R)-pent-4-ene-1,3-diol
CID 12213675
2-Methylpent-4-ene-1,3-diol
CID 13272624
(2S,4S)-hex-5-ene-2,4-diol
CID 13741521
3,3-Dimethyl-2-methylidenepent-4-en-1-ol
CID 15767642
(3S)-4,4-dimethylpent-1-en-3-ol
CID 71623212
3-Methylpent-4-ene-1,3-diol
CID 13868621
2-Ethenylbutane-1,3-diol
CID 85655184
(2R,3R)-2-methylpent-4-ene-1,3-diol
CID 13272625
2-Methylhex-5-ene-2,4-diol
CID 102341043

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethylpent-4-ene-1,3-diol?
The IUPAC name of (3S)-2,2-dimethylpent-4-ene-1,3-diol (CID 124508323) is (3S)-2,2-dimethylpent-4-ene-1,3-diol.
What is the SMILES notation for (3S)-2,2-dimethylpent-4-ene-1,3-diol?
The canonical SMILES for (3S)-2,2-dimethylpent-4-ene-1,3-diol is C=C[C@H](O)C(C)(C)CO.
What is the InChIKey of (3S)-2,2-dimethylpent-4-ene-1,3-diol?
The InChIKey is ZAVXOVSJAHSKLQ-LURJTMIESA-N. The full InChI is InChI=1S/C7H14O2/c1-4-6(9)7(2,3)5-8/h4,6,8-9H,1,5H2,2-3H3/t6-/m0/s1.
What are the key properties of (3S)-2,2-dimethylpent-4-ene-1,3-diol?
(3S)-2,2-dimethylpent-4-ene-1,3-diol has a molecular weight of 130.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethylpent-4-ene-1,3-diol is sourced from PubChem (CID 124508323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).