2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol

C27H47NO3 — CID 5387960

IUPAC2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol
SMILESCCCCCC/C=C\CCCCCCCCCc1c(O)c(OC)cc(O)c1CN(C)C
InChIInChI=1S/C27H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24(22-28(2)3)25(29)21-26(31-4)27(23)30/h10-11,21,29-30H,5-9,12-20,22H2,1-4H3/b11-10-
InChIKeyCNGOBHQDIPZURE-KHPPLWFESA-N
MW433.68 g/mol
LogP7.36
Rot. Bonds18

About 2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol

2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol (PubChem CID 5387960) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol
PubChem CID5387960
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol
SMILESCCCCCC/C=C\CCCCCCCCCc1c(O)c(OC)cc(O)c1CN(C)C
InChIInChI=1S/C27H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24(22-28(2)3)25(29)21-26(31-4)27(23)30/h10-11,21,29-30H,5-9,12-20,22H2,1-4H3/b11-10-
InChIKeyCNGOBHQDIPZURE-KHPPLWFESA-N
XLogP7.36
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol
CID 10325490
2,4-dimethoxy-6-pentadec-10-enylphenol
CID 78385594
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2-hexadec-5-enyl-3-methylbenzene-1,4-diol
CID 67637176
2-ethyl-3-methoxy-5-pentylphenol
CID 123850544
3-methoxy-2-pentyl-5-propylphenol
CID 134929797
2,6-dimethoxy-4-pentylphenol
CID 22625510
4-butyl-5-methoxy-2-methylbenzene-1,3-diol
CID 143238612
4-bromo-2-hexyl-6-methoxyphenol
CID 20721135
5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol
CID 10916441
4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol
CID 141280976

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol?
The IUPAC name of 2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol (CID 5387960) is 2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol is CCCCCC/C=C\CCCCCCCCCc1c(O)c(OC)cc(O)c1CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol?
The InChIKey is CNGOBHQDIPZURE-KHPPLWFESA-N. The full InChI is InChI=1S/C27H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24(22-28(2)3)25(29)21-26(31-4)27(23)30/h10-11,21,29-30H,5-9,12-20,22H2,1-4H3/b11-10-.
What are the key properties of 2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol?
2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol has a molecular weight of 433.68 g/mol, XLogP of 7.36, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol is sourced from PubChem (CID 5387960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).