(2E)-2-ethylidene-3-methylbutane-1,3-diol

C7H14O2 — CID 143084119

IUPAC(2E)-2-ethylidene-3-methylbutane-1,3-diol
SMILESC/C=C(\CO)C(C)(C)O
InChIInChI=1S/C7H14O2/c1-4-6(5-8)7(2,3)9/h4,8-9H,5H2,1-3H3/b6-4+
InChIKeyYPSCNELQIMBRLP-GQCTYLIASA-N
MW130.19 g/mol
LogP0.70
Rot. Bonds2

About (2E)-2-ethylidene-3-methylbutane-1,3-diol

(2E)-2-ethylidene-3-methylbutane-1,3-diol (PubChem CID 143084119) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (2E)-2-ethylidene-3-methylbutane-1,3-diol.

Molecular Properties

Compound Name(2E)-2-ethylidene-3-methylbutane-1,3-diol
PubChem CID143084119
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(2E)-2-ethylidene-3-methylbutane-1,3-diol
SMILESC/C=C(\CO)C(C)(C)O
InChIInChI=1S/C7H14O2/c1-4-6(5-8)7(2,3)9/h4,8-9H,5H2,1-3H3/b6-4+
InChIKeyYPSCNELQIMBRLP-GQCTYLIASA-N
XLogP0.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.70
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

3-Methylpent-2-ene-1,5-diol
CID 5362855
(E)-3-methylpent-3-en-2-ol
CID 6372307
3-Methyl-3-hexen-2-ol
CID 5363574
3-Methylpent-3-en-2-ol
CID 301567
Unsaturated alcohol
CID 5280549
(Z)-2-ethylbut-2-en-1-ol
CID 6121908
(E)-2-ethylpent-2-en-1-ol
CID 5358337
3-Methyl-2-pentene-1,5-diol
CID 121808
(Z)-3-methylpent-3-en-2-ol
CID 5875595
(Z)-2-ethyl-pent-2-en-1-ol
CID 6381792
(z)-3-Methyl-2-pentene-1,5-diol
CID 12561740
(2Z)-4-Methylpent-2-ene-1,4-diol
CID 13183211

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-3-methylbutane-1,3-diol?
The IUPAC name of (2E)-2-ethylidene-3-methylbutane-1,3-diol (CID 143084119) is (2E)-2-ethylidene-3-methylbutane-1,3-diol.
What is the SMILES notation for (2E)-2-ethylidene-3-methylbutane-1,3-diol?
The canonical SMILES for (2E)-2-ethylidene-3-methylbutane-1,3-diol is C/C=C(\CO)C(C)(C)O.
What is the InChIKey of (2E)-2-ethylidene-3-methylbutane-1,3-diol?
The InChIKey is YPSCNELQIMBRLP-GQCTYLIASA-N. The full InChI is InChI=1S/C7H14O2/c1-4-6(5-8)7(2,3)9/h4,8-9H,5H2,1-3H3/b6-4+.
What are the key properties of (2E)-2-ethylidene-3-methylbutane-1,3-diol?
(2E)-2-ethylidene-3-methylbutane-1,3-diol has a molecular weight of 130.19 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-3-methylbutane-1,3-diol is sourced from PubChem (CID 143084119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).