2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene

C33H38 — CID 170526550

IUPAC2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene
SMILESC=C(CCC1=CC2C=C(CC3CCCC(C)(C)C3)C=CC2=C1)C1=CC(=C)C2C=CC=CC2=C1
InChIInChI=1S/C33H38/c1-23(30-16-24(2)32-10-6-5-9-29(32)21-30)11-12-26-18-28-14-13-25(19-31(28)20-26)17-27-8-7-15-33(3,4)22-27/h5-6,9-10,13-14,16,18-21,27,31-32H,1-2,7-8,11-12,15,17,22H2,3-4H3
InChIKeyPPCPCXUEMGFFBG-UHFFFAOYSA-N
MW434.67 g/mol
LogP9.07
Rot. Bonds6

About 2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene

2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene (PubChem CID 170526550) has the molecular formula C33H38 and a molecular weight of 434.67 g/mol. Its IUPAC name is 2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene.

Molecular Properties

Compound Name2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene
PubChem CID170526550
Molecular FormulaC33H38
Molecular Weight434.67 g/mol
Exact Mass434.30
IUPAC Name2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene
SMILESC=C(CCC1=CC2C=C(CC3CCCC(C)(C)C3)C=CC2=C1)C1=CC(=C)C2C=CC=CC2=C1
InChIInChI=1S/C33H38/c1-23(30-16-24(2)32-10-6-5-9-29(32)21-30)11-12-26-18-28-14-13-25(19-31(28)20-26)17-27-8-7-15-33(3,4)22-27/h5-6,9-10,13-14,16,18-21,27,31-32H,1-2,7-8,11-12,15,17,22H2,3-4H3
InChIKeyPPCPCXUEMGFFBG-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 59.07
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
4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 170392432
3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
CID 170392392
2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene
CID 170526582
3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one
CID 170391567
2-(cyclopentylmethyl)-9-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 140802082
1,1-dimethyl-3-[(2-methylpropan-2-yl)oxymethyl]cyclohexane
CID 56980867
(3,3-dimethylcyclohexyl)methanol
CID 14034040
CID 12013874
CID 12013874
2-[2-(3aH-inden-2-yl)ethyl]-1H-indene
CID 173243357
ethyl 3aH-indene-2-carboxylate
CID 43811245
2-[2-(3aH-inden-2-yl)ethyl]-5H-indene
CID 176529830

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene?
The IUPAC name of 2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene (CID 170526550) is 2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene.
What is the SMILES notation for 2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene?
The canonical SMILES for 2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene is C=C(CCC1=CC2C=C(CC3CCCC(C)(C)C3)C=CC2=C1)C1=CC(=C)C2C=CC=CC2=C1.
What is the InChIKey of 2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene?
The InChIKey is PPCPCXUEMGFFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38/c1-23(30-16-24(2)32-10-6-5-9-29(32)21-30)11-12-26-18-28-14-13-25(19-31(28)20-26)17-27-8-7-15-33(3,4)22-27/h5-6,9-10,13-14,16,18-21,27,31-32H,1-2,7-8,11-12,15,17,22H2,3-4H3.
What are the key properties of 2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene?
2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene has a molecular weight of 434.67 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(3,3-dimethylcyclohexyl)methyl]-3aH-inden-2-yl]but-1-en-2-yl]-4-methylidene-4aH-naphthalene is sourced from PubChem (CID 170526550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).