3-heptoxy-4,5-dipropylbenzene-1,2-diol

C19H32O3 — CID 154435210

IUPAC3-heptoxy-4,5-dipropylbenzene-1,2-diol
SMILESCCCCCCCOc1c(O)c(O)cc(CCC)c1CCC
InChIInChI=1S/C19H32O3/c1-4-7-8-9-10-13-22-19-16(12-6-3)15(11-5-2)14-17(20)18(19)21/h14,20-21H,4-13H2,1-3H3
InChIKeyGSVVLVOOWRKYPV-UHFFFAOYSA-N
MW308.46 g/mol
LogP5.35
Rot. Bonds11

About 3-heptoxy-4,5-dipropylbenzene-1,2-diol

3-heptoxy-4,5-dipropylbenzene-1,2-diol (PubChem CID 154435210) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 3-heptoxy-4,5-dipropylbenzene-1,2-diol.

Molecular Properties

Compound Name3-heptoxy-4,5-dipropylbenzene-1,2-diol
PubChem CID154435210
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name3-heptoxy-4,5-dipropylbenzene-1,2-diol
SMILESCCCCCCCOc1c(O)c(O)cc(CCC)c1CCC
InChIInChI=1S/C19H32O3/c1-4-7-8-9-10-13-22-19-16(12-6-3)15(11-5-2)14-17(20)18(19)21/h14,20-21H,4-13H2,1-3H3
InChIKeyGSVVLVOOWRKYPV-UHFFFAOYSA-N
XLogP5.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-4,5-dipropylbenzene-1,2-diol?
The IUPAC name of 3-heptoxy-4,5-dipropylbenzene-1,2-diol (CID 154435210) is 3-heptoxy-4,5-dipropylbenzene-1,2-diol.
What is the SMILES notation for 3-heptoxy-4,5-dipropylbenzene-1,2-diol?
The canonical SMILES for 3-heptoxy-4,5-dipropylbenzene-1,2-diol is CCCCCCCOc1c(O)c(O)cc(CCC)c1CCC.
What is the InChIKey of 3-heptoxy-4,5-dipropylbenzene-1,2-diol?
The InChIKey is GSVVLVOOWRKYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-4-7-8-9-10-13-22-19-16(12-6-3)15(11-5-2)14-17(20)18(19)21/h14,20-21H,4-13H2,1-3H3.
What are the key properties of 3-heptoxy-4,5-dipropylbenzene-1,2-diol?
3-heptoxy-4,5-dipropylbenzene-1,2-diol has a molecular weight of 308.46 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-4,5-dipropylbenzene-1,2-diol is sourced from PubChem (CID 154435210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).