2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol

C14H20O3 — CID 71767321

IUPAC2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol
SMILESCCCCC/C=C/c1c(O)ccc(O)c1CO
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-7-11-12(10-15)14(17)9-8-13(11)16/h6-9,15-17H,2-5,10H2,1H3/b7-6+
InChIKeyPTXOZTNDVQYKHC-VOTSOKGWSA-N
MW236.31 g/mol
LogP3.18
Rot. Bonds6

About 2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol

2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol (PubChem CID 71767321) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol
PubChem CID71767321
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol
SMILESCCCCC/C=C/c1c(O)ccc(O)c1CO
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-7-11-12(10-15)14(17)9-8-13(11)16/h6-9,15-17H,2-5,10H2,1H3/b7-6+
InChIKeyPTXOZTNDVQYKHC-VOTSOKGWSA-N
XLogP3.18
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

Tert-Butylhydroquinone
CID 16043
Salicyl Alcohol
CID 5146
3,4-Dimethylphenol
CID 7249
2,5-Di-tert-butylhydroquinone
CID 2374
2,3-Dimethylphenol
CID 10687
Methylhydroquinone
CID 7253
1,4-Naphthalenediol
CID 11305
Phenylhydroquinone
CID 14116
2,5-Di-t-pentylhydroquinone
CID 6610
Trimethylhydroquinone
CID 12785
Amylmetacresol
CID 14759
2,6-Dimethylhydroquinone
CID 69560

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol?
The IUPAC name of 2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol (CID 71767321) is 2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol.
What is the SMILES notation for 2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol?
The canonical SMILES for 2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol is CCCCC/C=C/c1c(O)ccc(O)c1CO.
What is the InChIKey of 2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol?
The InChIKey is PTXOZTNDVQYKHC-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-3-4-5-6-7-11-12(10-15)14(17)9-8-13(11)16/h6-9,15-17H,2-5,10H2,1H3/b7-6+.
What are the key properties of 2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol?
2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol has a molecular weight of 236.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-1-enyl]-3-(hydroxymethyl)benzene-1,4-diol is sourced from PubChem (CID 71767321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).