3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate

C18H24O4 — CID 175228743

IUPAC3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C18H24O4/c1-6-18(4,11-7-8-13(2)3)22-17(20)14-9-10-15(19)16(12-14)21-5/h6,8-10,12,19H,1,7,11H2,2-5H3
InChIKeyLUEPYMCEHXEPBW-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.25
Rot. Bonds7

About 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate

3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate (PubChem CID 175228743) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate
PubChem CID175228743
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C18H24O4/c1-6-18(4,11-7-8-13(2)3)22-17(20)14-9-10-15(19)16(12-14)21-5/h6,8-10,12,19H,1,7,11H2,2-5H3
InChIKeyLUEPYMCEHXEPBW-UHFFFAOYSA-N
XLogP4.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate with MolForge

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Related Compounds

[(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate
CID 154628458
3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate
CID 142220653
3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
CID 564469
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
2-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 175204394
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate (CID 175228743) is 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate is C=CC(C)(CCC=C(C)C)OC(=O)c1ccc(O)c(OC)c1.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate?
The InChIKey is LUEPYMCEHXEPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-6-18(4,11-7-8-13(2)3)22-17(20)14-9-10-15(19)16(12-14)21-5/h6,8-10,12,19H,1,7,11H2,2-5H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate?
3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate has a molecular weight of 304.39 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 175228743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).