2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene

C27H42O5 — CID 21468102

IUPAC2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene
SMILESCCCCCCCOC(CCC(C)C)c1cc(OC)c2c(OC)ccc(OC)c2c1OC
InChIInChI=1S/C27H42O5/c1-8-9-10-11-12-17-32-21(14-13-19(2)3)20-18-24(30-6)25-22(28-4)15-16-23(29-5)26(25)27(20)31-7/h15-16,18-19,21H,8-14,17H2,1-7H3
InChIKeyAQQSFAXOVJUXEE-UHFFFAOYSA-N
MW446.63 g/mol
LogP7.34
Rot. Bonds15

About 2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene

2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene (PubChem CID 21468102) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene.

Molecular Properties

Compound Name2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene
PubChem CID21468102
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene
SMILESCCCCCCCOC(CCC(C)C)c1cc(OC)c2c(OC)ccc(OC)c2c1OC
InChIInChI=1S/C27H42O5/c1-8-9-10-11-12-17-32-21(14-13-19(2)3)20-18-24(30-6)25-22(28-4)15-16-23(29-5)26(25)27(20)31-7/h15-16,18-19,21H,8-14,17H2,1-7H3
InChIKeyAQQSFAXOVJUXEE-UHFFFAOYSA-N
XLogP7.34
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-azidopentyl)-1,4,5,8-tetramethoxynaphthalene
CID 142629366
2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 10838655
1-(2-iodo-1-octoxyethyl)-2-methoxybenzene
CID 114773562
1-(2-iodo-1-pentoxyethyl)-2-methoxybenzene
CID 114773706
1-(1,4,5,8-tetramethoxynaphthalen-2-yl)decan-1-one
CID 10834959
N-propoxy-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)tridecan-1-imine
CID 142629408
N-propoxy-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)nonan-1-imine
CID 142629347
1-(4-methyl-1-nonoxypentoxy)nonane
CID 168756191
N-ethyl-2-heptoxy-2-(2-methoxyphenyl)ethanamine
CID 62109368
1-(2-methoxy-5-methylphenyl)decan-1-ol
CID 65427724
(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride
CID 171219374
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145

Frequently Asked Questions

What is the IUPAC name of 2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene?
The IUPAC name of 2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene (CID 21468102) is 2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene.
What is the SMILES notation for 2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene?
The canonical SMILES for 2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene is CCCCCCCOC(CCC(C)C)c1cc(OC)c2c(OC)ccc(OC)c2c1OC.
What is the InChIKey of 2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene?
The InChIKey is AQQSFAXOVJUXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-8-9-10-11-12-17-32-21(14-13-19(2)3)20-18-24(30-6)25-22(28-4)15-16-23(29-5)26(25)27(20)31-7/h15-16,18-19,21H,8-14,17H2,1-7H3.
What are the key properties of 2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene?
2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene has a molecular weight of 446.63 g/mol, XLogP of 7.34, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene is sourced from PubChem (CID 21468102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).