hept-1-ene-2,5-diol

C7H14O2 — CID 140988002

IUPAChept-1-ene-2,5-diol
SMILESC=C(O)CCC(O)CC
InChIInChI=1S/C7H14O2/c1-3-7(9)5-4-6(2)8/h7-9H,2-5H2,1H3
InChIKeyNCJUPDAZVDHRKF-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.61
Rot. Bonds4

About hept-1-ene-2,5-diol

hept-1-ene-2,5-diol (PubChem CID 140988002) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is hept-1-ene-2,5-diol.

Molecular Properties

Compound Namehept-1-ene-2,5-diol
PubChem CID140988002
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namehept-1-ene-2,5-diol
SMILESC=C(O)CCC(O)CC
InChIInChI=1S/C7H14O2/c1-3-7(9)5-4-6(2)8/h7-9H,2-5H2,1H3
InChIKeyNCJUPDAZVDHRKF-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-hydroxyhexanoic acid
CID 14057564
tetradecane-3,6,9,12-tetrol
CID 57081340
undecane-3,6,9-triol
CID 57025994
5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate
CID 143150621
hexan-3-ol
CID 12178
nonane-3,7-diol
CID 22141483
6-hydroxyoctan-3-one
CID 15920952
pentan-3-ol
CID 11428
hexan-3-ol;λ2-plumbane
CID 174675580
6-hydroxy-2-methyloctan-3-one
CID 79429661
(5R)-5-hydroxyheptanoic acid
CID 14029725
6-hydroxy-2,2-dimethyloctan-3-one
CID 79428610

Frequently Asked Questions

What is the IUPAC name of hept-1-ene-2,5-diol?
The IUPAC name of hept-1-ene-2,5-diol (CID 140988002) is hept-1-ene-2,5-diol.
What is the SMILES notation for hept-1-ene-2,5-diol?
The canonical SMILES for hept-1-ene-2,5-diol is C=C(O)CCC(O)CC.
What is the InChIKey of hept-1-ene-2,5-diol?
The InChIKey is NCJUPDAZVDHRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-7(9)5-4-6(2)8/h7-9H,2-5H2,1H3.
What are the key properties of hept-1-ene-2,5-diol?
hept-1-ene-2,5-diol has a molecular weight of 130.19 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-ene-2,5-diol is sourced from PubChem (CID 140988002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).