(E)-hept-2-ene-1,1-diol

C7H14O2 — CID 87660901

IUPAC(E)-hept-2-ene-1,1-diol
SMILESCCCC/C=C/C(O)O
InChIInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h5-9H,2-4H2,1H3/b6-5+
InChIKeyGEQJXGIPJQJINW-AATRIKPKSA-N
MW130.19 g/mol
LogP1.04
Rot. Bonds4

About (E)-hept-2-ene-1,1-diol

(E)-hept-2-ene-1,1-diol (PubChem CID 87660901) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (E)-hept-2-ene-1,1-diol.

Molecular Properties

Compound Name(E)-hept-2-ene-1,1-diol
PubChem CID87660901
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(E)-hept-2-ene-1,1-diol
SMILESCCCC/C=C/C(O)O
InChIInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h5-9H,2-4H2,1H3/b6-5+
InChIKeyGEQJXGIPJQJINW-AATRIKPKSA-N
XLogP1.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z,2S,3R)-non-4-ene-2,3-diol
CID 11321105
(Z,3S)-2,2-dimethylnon-4-en-3-ol
CID 129365171
(Z,2R)-non-3-en-2-ol
CID 11040800
deca-1,5-diene-3,4-diol
CID 130238346
1,1-dichlorohept-2-ene
CID 87443085
(E)-1-tributylstannylhept-2-en-1-ol
CID 14261920
henicosa-2,4,6,8,10-pentaene-1,1-diol
CID 141316228
undec-3-en-2-ol
CID 174515693
(E)-3-hydroxynon-4-enoic acid
CID 55277354
(Z)-2-methyloct-3-ene;octane
CID 159051061
(E)-3-methylnon-4-ene
CID 13082837
undec-5-en-4-ol
CID 73071371

Frequently Asked Questions

What is the IUPAC name of (E)-hept-2-ene-1,1-diol?
The IUPAC name of (E)-hept-2-ene-1,1-diol (CID 87660901) is (E)-hept-2-ene-1,1-diol.
What is the SMILES notation for (E)-hept-2-ene-1,1-diol?
The canonical SMILES for (E)-hept-2-ene-1,1-diol is CCCC/C=C/C(O)O.
What is the InChIKey of (E)-hept-2-ene-1,1-diol?
The InChIKey is GEQJXGIPJQJINW-AATRIKPKSA-N. The full InChI is InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h5-9H,2-4H2,1H3/b6-5+.
What are the key properties of (E)-hept-2-ene-1,1-diol?
(E)-hept-2-ene-1,1-diol has a molecular weight of 130.19 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hept-2-ene-1,1-diol is sourced from PubChem (CID 87660901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).