2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol

C19H30O3 — CID 165354603

IUPAC2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol
SMILESC=C(C(O)CCC(C)c1ccc(C)cc1)C(OCC)OCC
InChIInChI=1S/C19H30O3/c1-6-21-19(22-7-2)16(5)18(20)13-10-15(4)17-11-8-14(3)9-12-17/h8-9,11-12,15,18-20H,5-7,10,13H2,1-4H3
InChIKeyQGBAVKVBXRKNDV-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.19
Rot. Bonds10

About 2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol

2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol (PubChem CID 165354603) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol.

Molecular Properties

Compound Name2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol
PubChem CID165354603
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol
SMILESC=C(C(O)CCC(C)c1ccc(C)cc1)C(OCC)OCC
InChIInChI=1S/C19H30O3/c1-6-21-19(22-7-2)16(5)18(20)13-10-15(4)17-11-8-14(3)9-12-17/h8-9,11-12,15,18-20H,5-7,10,13H2,1-4H3
InChIKeyQGBAVKVBXRKNDV-UHFFFAOYSA-N
XLogP4.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-methyl-4-(5-methylundecan-2-yl)benzene
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(4-pentan-2-ylphenyl) 2-methylprop-2-enoate
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1-ethoxyethanol;toluene
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1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
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1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
CID 91131838

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol?
The IUPAC name of 2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol (CID 165354603) is 2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol.
What is the SMILES notation for 2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol?
The canonical SMILES for 2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol is C=C(C(O)CCC(C)c1ccc(C)cc1)C(OCC)OCC.
What is the InChIKey of 2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol?
The InChIKey is QGBAVKVBXRKNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-6-21-19(22-7-2)16(5)18(20)13-10-15(4)17-11-8-14(3)9-12-17/h8-9,11-12,15,18-20H,5-7,10,13H2,1-4H3.
What are the key properties of 2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol?
2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol has a molecular weight of 306.45 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol is sourced from PubChem (CID 165354603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).