ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde

C25H30O — CID 143816140

IUPACethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde
SMILESCC.CC1C(c2cccc(C3CCC(C=O)CC3)c2)=Cc2ccccc21
InChIInChI=1S/C23H24O.C2H6/c1-16-22-8-3-2-5-21(22)14-23(16)20-7-4-6-19(13-20)18-11-9-17(15-24)10-12-18;1-2/h2-8,13-18H,9-12H2,1H3;1-2H3
InChIKeySIARSEANNCYBRD-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.84
Rot. Bonds3

About ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde

ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde (PubChem CID 143816140) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nameethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde
PubChem CID143816140
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Nameethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde
SMILESCC.CC1C(c2cccc(C3CCC(C=O)CC3)c2)=Cc2ccccc21
InChIInChI=1S/C23H24O.C2H6/c1-16-22-8-3-2-5-21(22)14-23(16)20-7-4-6-19(13-20)18-11-9-17(15-24)10-12-18;1-2/h2-8,13-18H,9-12H2,1H3;1-2H3
InChIKeySIARSEANNCYBRD-UHFFFAOYSA-N
XLogP6.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde?
The IUPAC name of ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde (CID 143816140) is ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde is CC.CC1C(c2cccc(C3CCC(C=O)CC3)c2)=Cc2ccccc21.
What is the InChIKey of ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde?
The InChIKey is SIARSEANNCYBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O.C2H6/c1-16-22-8-3-2-5-21(22)14-23(16)20-7-4-6-19(13-20)18-11-9-17(15-24)10-12-18;1-2/h2-8,13-18H,9-12H2,1H3;1-2H3.
What are the key properties of ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde?
ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde has a molecular weight of 346.51 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[3-(1-methyl-1H-inden-2-yl)phenyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 143816140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).