ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene

C31H54O — CID 170647180

IUPACethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene
SMILESCC.CC.CC.CC.CC1=CCCC=C1.CCc1ccccc1O.Cc1cccc(C)c1
InChIInChI=1S/C8H10O.C8H10.C7H10.4C2H6/c1-2-7-5-3-4-6-8(7)9;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7;4*1-2/h3-6,9H,2H2,1H3;3-6H,1-2H3;3,5-6H,2,4H2,1H3;4*1-2H3
InChIKeyLPPGHQQDZOBJAM-UHFFFAOYSA-N
MW442.77 g/mol
LogP10.65
Rot. Bonds1

About ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene

ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene (PubChem CID 170647180) has the molecular formula C31H54O and a molecular weight of 442.77 g/mol. Its IUPAC name is ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene.

Molecular Properties

Compound Nameethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene
PubChem CID170647180
Molecular FormulaC31H54O
Molecular Weight442.77 g/mol
Exact Mass442.42
IUPAC Nameethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene
SMILESCC.CC.CC.CC.CC1=CCCC=C1.CCc1ccccc1O.Cc1cccc(C)c1
InChIInChI=1S/C8H10O.C8H10.C7H10.4C2H6/c1-2-7-5-3-4-6-8(7)9;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7;4*1-2/h3-6,9H,2H2,1H3;3-6H,1-2H3;3,5-6H,2,4H2,1H3;4*1-2H3
InChIKeyLPPGHQQDZOBJAM-UHFFFAOYSA-N
XLogP10.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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ethane;propane;1,3-xylene
CID 144528046
CID 159185044
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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene?
The IUPAC name of ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene (CID 170647180) is ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene.
What is the SMILES notation for ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene?
The canonical SMILES for ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene is CC.CC.CC.CC.CC1=CCCC=C1.CCc1ccccc1O.Cc1cccc(C)c1.
What is the InChIKey of ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene?
The InChIKey is LPPGHQQDZOBJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C8H10.C7H10.4C2H6/c1-2-7-5-3-4-6-8(7)9;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7;4*1-2/h3-6,9H,2H2,1H3;3-6H,1-2H3;3,5-6H,2,4H2,1H3;4*1-2H3.
What are the key properties of ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene?
ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene has a molecular weight of 442.77 g/mol, XLogP of 10.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene is sourced from PubChem (CID 170647180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).