1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol

C16H22O2 — CID 13085285

IUPAC1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol
SMILESC=CCC(O)(CC=C)CCC(O)c1ccccc1
InChIInChI=1S/C16H22O2/c1-3-11-16(18,12-4-2)13-10-15(17)14-8-6-5-7-9-14/h3-9,15,17-18H,1-2,10-13H2
InChIKeyRMDJYHJZVQQKOO-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.38
Rot. Bonds8

About 1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol

1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol (PubChem CID 13085285) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol.

Molecular Properties

Compound Name1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol
PubChem CID13085285
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol
SMILESC=CCC(O)(CC=C)CCC(O)c1ccccc1
InChIInChI=1S/C16H22O2/c1-3-11-16(18,12-4-2)13-10-15(17)14-8-6-5-7-9-14/h3-9,15,17-18H,1-2,10-13H2
InChIKeyRMDJYHJZVQQKOO-UHFFFAOYSA-N
XLogP3.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.38
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

(1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol
CID 101269867
4-methoxy-4-methyl-1-phenylpentan-1-ol
CID 103028375
(4Z)-4-ethenyl-1-phenylhepta-4,6-dien-1-ol
CID 142924342
1,4,4-triphenylbutan-1-ol
CID 141326006
1-phenylpropane-1,3-diol
CID 572059
5-phenylpentane-1,2,5-triol
CID 82849671
1-phenylpropane-1,3-diol;hydrobromide
CID 68975268
4-hydroxy-4-phenyl-N-prop-2-enylbutanamide
CID 112509842
3-(methylideneamino)-1-phenylpropan-1-ol
CID 58002107
N-(3-hydroxy-3-phenylpropyl)-N'-prop-2-enyloxamide
CID 90499658
N-[(3R)-3-hydroxy-3-phenylpropyl]prop-2-enamide
CID 166414439
1-phenylbut-3-ene-1,1-diol
CID 134892936

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol?
The IUPAC name of 1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol (CID 13085285) is 1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol.
What is the SMILES notation for 1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol?
The canonical SMILES for 1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol is C=CCC(O)(CC=C)CCC(O)c1ccccc1.
What is the InChIKey of 1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol?
The InChIKey is RMDJYHJZVQQKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-11-16(18,12-4-2)13-10-15(17)14-8-6-5-7-9-14/h3-9,15,17-18H,1-2,10-13H2.
What are the key properties of 1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol?
1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol has a molecular weight of 246.35 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol is sourced from PubChem (CID 13085285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).