3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one

C32H40O — CID 170391567

IUPAC3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one
SMILESC=C(CCC1=CC2C=C(CCCC3CCCCC3)C=CC2=C1)C1=CC(=O)C2CCCCC2=C1
InChIInChI=1S/C32H40O/c1-23(29-21-28-12-5-6-13-31(28)32(33)22-29)14-15-26-19-27-17-16-25(18-30(27)20-26)11-7-10-24-8-3-2-4-9-24/h16-22,24,30-31H,1-15H2
InChIKeyLNLAGMIMVROCCJ-UHFFFAOYSA-N
MW440.67 g/mol
LogP8.68
Rot. Bonds8

About 3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one

3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one (PubChem CID 170391567) has the molecular formula C32H40O and a molecular weight of 440.67 g/mol. Its IUPAC name is 3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one.

Molecular Properties

Compound Name3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one
PubChem CID170391567
Molecular FormulaC32H40O
Molecular Weight440.67 g/mol
Exact Mass440.31
IUPAC Name3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one
SMILESC=C(CCC1=CC2C=C(CCCC3CCCCC3)C=CC2=C1)C1=CC(=O)C2CCCCC2=C1
InChIInChI=1S/C32H40O/c1-23(29-21-28-12-5-6-13-31(28)32(33)22-29)14-15-26-19-27-17-16-25(18-30(27)20-26)11-7-10-24-8-3-2-4-9-24/h16-22,24,30-31H,1-15H2
InChIKeyLNLAGMIMVROCCJ-UHFFFAOYSA-N
XLogP8.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one with MolForge

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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
(7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one
CID 11041249
3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
CID 170392392
6-decylcyclododecan-1-one
CID 21490531
3-cyclohexadecylpropylcyclohexadecane
CID 57270632
4-cyclopentylbutylcyclohexane
CID 144547696
5-chlorohex-5-enylcyclohexane
CID 174971012
2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one
CID 144608438
4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid
CID 143239332
2-(3-cyclohexylpropyl)-3-methylcyclohex-2-en-1-one
CID 71400842
5-cyclopentylpentan-2-one
CID 18433881

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one?
The IUPAC name of 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) is 3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one.
What is the SMILES notation for 3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one?
The canonical SMILES for 3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one is C=C(CCC1=CC2C=C(CCCC3CCCCC3)C=CC2=C1)C1=CC(=O)C2CCCCC2=C1.
What is the InChIKey of 3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one?
The InChIKey is LNLAGMIMVROCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O/c1-23(29-21-28-12-5-6-13-31(28)32(33)22-29)14-15-26-19-27-17-16-25(18-30(27)20-26)11-7-10-24-8-3-2-4-9-24/h16-22,24,30-31H,1-15H2.
What are the key properties of 3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one?
3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one has a molecular weight of 440.67 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one is sourced from PubChem (CID 170391567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).