3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol

C18H28O3 — CID 163084738

IUPAC3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol
SMILESCCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1O
InChIInChI=1S/C18H28O3/c1-4-5-6-7-8-9-15-16(19)12-14(11-10-13(2)3)17(20)18(15)21/h10,12,19-21H,4-9,11H2,1-3H3
InChIKeyNNZZRIZSRDTULJ-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.82
Rot. Bonds8

About 3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol

3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol (PubChem CID 163084738) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol.

Molecular Properties

Compound Name3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol
PubChem CID163084738
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol
SMILESCCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1O
InChIInChI=1S/C18H28O3/c1-4-5-6-7-8-9-15-16(19)12-14(11-10-13(2)3)17(20)18(15)21/h10,12,19-21H,4-9,11H2,1-3H3
InChIKeyNNZZRIZSRDTULJ-UHFFFAOYSA-N
XLogP4.82
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.82
H-Bond Donors ≤ 53
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate
CID 71510863
magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2,3,4,5-tetradodecylphenol
CID 21465809
2-[(E)-hept-5-enyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
CID 14355116
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
4,5-didecylbenzene-1,2-diol
CID 15667809
2-decyl-3,4,5-trimethylphenol
CID 151136943
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
4-ethyl-3,6-dipentylbenzene-1,2-diol
CID 87912054
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol?
The IUPAC name of 3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol (CID 163084738) is 3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol.
What is the SMILES notation for 3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol?
The canonical SMILES for 3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol is CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1O.
What is the InChIKey of 3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol?
The InChIKey is NNZZRIZSRDTULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-5-6-7-8-9-15-16(19)12-14(11-10-13(2)3)17(20)18(15)21/h10,12,19-21H,4-9,11H2,1-3H3.
What are the key properties of 3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol?
3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol has a molecular weight of 292.42 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol is sourced from PubChem (CID 163084738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).