2,3-dihexoxy-1-methylphenanthrene

C27H36O2 — CID 10069112

IUPAC2,3-dihexoxy-1-methylphenanthrene
SMILESCCCCCCOc1cc2c(ccc3ccccc32)c(C)c1OCCCCCC
InChIInChI=1S/C27H36O2/c1-4-6-8-12-18-28-26-20-25-23(17-16-22-14-10-11-15-24(22)25)21(3)27(26)29-19-13-9-7-5-2/h10-11,14-17,20H,4-9,12-13,18-19H2,1-3H3
InChIKeyZHEXAYXTGMKTMM-UHFFFAOYSA-N
MW392.58 g/mol
LogP8.22
Rot. Bonds12

About 2,3-dihexoxy-1-methylphenanthrene

2,3-dihexoxy-1-methylphenanthrene (PubChem CID 10069112) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2,3-dihexoxy-1-methylphenanthrene.

Molecular Properties

Compound Name2,3-dihexoxy-1-methylphenanthrene
PubChem CID10069112
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name2,3-dihexoxy-1-methylphenanthrene
SMILESCCCCCCOc1cc2c(ccc3ccccc32)c(C)c1OCCCCCC
InChIInChI=1S/C27H36O2/c1-4-6-8-12-18-28-26-20-25-23(17-16-22-14-10-11-15-24(22)25)21(3)27(26)29-19-13-9-7-5-2/h10-11,14-17,20H,4-9,12-13,18-19H2,1-3H3
InChIKeyZHEXAYXTGMKTMM-UHFFFAOYSA-N
XLogP8.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-decoxyphenanthrene
CID 140993229
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
heptane;phenanthrene
CID 157482146
1-bromo-2-nonoxynaphthalene
CID 63529773
1,4-didodecoxynaphthalene
CID 21304164
1-dodecoxycoronene
CID 137441070
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
9,10-dioctoxyanthracene
CID 21304201

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexoxy-1-methylphenanthrene?
The IUPAC name of 2,3-dihexoxy-1-methylphenanthrene (CID 10069112) is 2,3-dihexoxy-1-methylphenanthrene.
What is the SMILES notation for 2,3-dihexoxy-1-methylphenanthrene?
The canonical SMILES for 2,3-dihexoxy-1-methylphenanthrene is CCCCCCOc1cc2c(ccc3ccccc32)c(C)c1OCCCCCC.
What is the InChIKey of 2,3-dihexoxy-1-methylphenanthrene?
The InChIKey is ZHEXAYXTGMKTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2/c1-4-6-8-12-18-28-26-20-25-23(17-16-22-14-10-11-15-24(22)25)21(3)27(26)29-19-13-9-7-5-2/h10-11,14-17,20H,4-9,12-13,18-19H2,1-3H3.
What are the key properties of 2,3-dihexoxy-1-methylphenanthrene?
2,3-dihexoxy-1-methylphenanthrene has a molecular weight of 392.58 g/mol, XLogP of 8.22, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexoxy-1-methylphenanthrene is sourced from PubChem (CID 10069112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).