(2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one

C29H36O — CID 143997874

IUPAC(2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one
SMILESC=Cc1ccc(C[C@H](C)C(=O)C(C)CCc2ccc3c(c2)C(C)CCC3)cc1C=C
InChIInChI=1S/C29H36O/c1-6-25-15-14-24(18-26(25)7-2)17-22(5)29(30)21(4)11-12-23-13-16-27-10-8-9-20(3)28(27)19-23/h6-7,13-16,18-22H,1-2,8-12,17H2,3-5H3/t20?,21?,22-/m0/s1
InChIKeyBIVUTCHLMWWYSW-HRTMPFAESA-N
MW400.61 g/mol
LogP7.43
Rot. Bonds9

About (2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one

(2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one (PubChem CID 143997874) has the molecular formula C29H36O and a molecular weight of 400.61 g/mol. Its IUPAC name is (2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one.

Molecular Properties

Compound Name(2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one
PubChem CID143997874
Molecular FormulaC29H36O
Molecular Weight400.61 g/mol
Exact Mass400.28
IUPAC Name(2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one
SMILESC=Cc1ccc(C[C@H](C)C(=O)C(C)CCc2ccc3c(c2)C(C)CCC3)cc1C=C
InChIInChI=1S/C29H36O/c1-6-25-15-14-24(18-26(25)7-2)17-22(5)29(30)21(4)11-12-23-13-16-27-10-8-9-20(3)28(27)19-23/h6-7,13-16,18-22H,1-2,8-12,17H2,3-5H3/t20?,21?,22-/m0/s1
InChIKeyBIVUTCHLMWWYSW-HRTMPFAESA-N
XLogP7.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-dimethyl-3-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117368524
2-amino-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 83837146
1-(3-methyl-2,3-dihydro-1H-inden-5-yl)propan-2-amine
CID 117281618
N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol
CID 163367484
(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 79014448
1-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58246462
N-[7-(1-hydroxybutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbutanamide
CID 82176212
N-[(2R)-1-(2,3-dihydro-1H-inden-5-yl)propan-2-yl]prop-2-enamide
CID 146094343
(8R)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 57293578
(1S)-7-isocyano-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 159491747
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
4-[(3-methyl-2,3-dihydro-1H-inden-5-yl)methyl]piperidine
CID 84793092

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one?
The IUPAC name of (2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one (CID 143997874) is (2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one.
What is the SMILES notation for (2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one?
The canonical SMILES for (2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one is C=Cc1ccc(C[C@H](C)C(=O)C(C)CCc2ccc3c(c2)C(C)CCC3)cc1C=C.
What is the InChIKey of (2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one?
The InChIKey is BIVUTCHLMWWYSW-HRTMPFAESA-N. The full InChI is InChI=1S/C29H36O/c1-6-25-15-14-24(18-26(25)7-2)17-22(5)29(30)21(4)11-12-23-13-16-27-10-8-9-20(3)28(27)19-23/h6-7,13-16,18-22H,1-2,8-12,17H2,3-5H3/t20?,21?,22-/m0/s1.
What are the key properties of (2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one?
(2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one has a molecular weight of 400.61 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,4-bis(ethenyl)phenyl]-2,4-dimethyl-6-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)hexan-3-one is sourced from PubChem (CID 143997874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).