2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene

C34H42 — CID 170526582

IUPAC2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene
SMILESC=C1C=C(C(C)CCC2=CC3C=C(CCC4CCC(C)(C)CC4)C=CC3=C2)C=C2C=CC=CC12
InChIInChI=1S/C34H42/c1-24(31-19-25(2)33-8-6-5-7-30(33)23-31)9-10-28-21-29-14-13-27(20-32(29)22-28)12-11-26-15-17-34(3,4)18-16-26/h5-8,13-14,19-24,26,32-33H,2,9-12,15-18H2,1,3-4H3
InChIKeyHWBPKDCAYSTNCQ-UHFFFAOYSA-N
MW450.71 g/mol
LogP9.54
Rot. Bonds7

About 2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene

2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene (PubChem CID 170526582) has the molecular formula C34H42 and a molecular weight of 450.71 g/mol. Its IUPAC name is 2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene.

Molecular Properties

Compound Name2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene
PubChem CID170526582
Molecular FormulaC34H42
Molecular Weight450.71 g/mol
Exact Mass450.33
IUPAC Name2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene
SMILESC=C1C=C(C(C)CCC2=CC3C=C(CCC4CCC(C)(C)CC4)C=CC3=C2)C=C2C=CC=CC12
InChIInChI=1S/C34H42/c1-24(31-19-25(2)33-8-6-5-7-30(33)23-31)9-10-28-21-29-14-13-27(20-32(29)22-28)12-11-26-15-17-34(3,4)18-16-26/h5-8,13-14,19-24,26,32-33H,2,9-12,15-18H2,1,3-4H3
InChIKeyHWBPKDCAYSTNCQ-UHFFFAOYSA-N
XLogP9.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[4-[5-(3-cyclopentylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene
CID 170526583
2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene
CID 170526550
4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 170392432
2-ethyl-3aH-indene
CID 23399067
1-[2-(4-butylcyclohexyl)ethyl]-4-[4-(1-pentan-2-ylcyclohexyl)phenyl]benzene
CID 173404190
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
CID 66034852
2-[4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]ethanamine
CID 153338487
1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene
CID 58276340
4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18596983
2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile
CID 146374322
1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
CID 18596921
1-(4-butyl-1-methylcyclohexyl)-4-fluorobenzene
CID 163864644

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene?
The IUPAC name of 2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene (CID 170526582) is 2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene.
What is the SMILES notation for 2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene?
The canonical SMILES for 2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene is C=C1C=C(C(C)CCC2=CC3C=C(CCC4CCC(C)(C)CC4)C=CC3=C2)C=C2C=CC=CC12.
What is the InChIKey of 2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene?
The InChIKey is HWBPKDCAYSTNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42/c1-24(31-19-25(2)33-8-6-5-7-30(33)23-31)9-10-28-21-29-14-13-27(20-32(29)22-28)12-11-26-15-17-34(3,4)18-16-26/h5-8,13-14,19-24,26,32-33H,2,9-12,15-18H2,1,3-4H3.
What are the key properties of 2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene?
2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene has a molecular weight of 450.71 g/mol, XLogP of 9.54, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene is sourced from PubChem (CID 170526582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).