ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide

C12H21NO — CID 143361944

IUPACethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide
SMILESCC.CC1C=C([C@H](C)C(N)=O)C=CC1
InChIInChI=1S/C10H15NO.C2H6/c1-7-4-3-5-9(6-7)8(2)10(11)12;1-2/h3,5-8H,4H2,1-2H3,(H2,11,12);1-2H3/t7?,8-;/m0./s1
InChIKeyBFCSLRGZUUEBSD-MTICXXPYSA-N
MW195.31 g/mol
LogP2.66
Rot. Bonds2

About ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide

ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide (PubChem CID 143361944) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide.

Molecular Properties

Compound Nameethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide
PubChem CID143361944
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Nameethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide
SMILESCC.CC1C=C([C@H](C)C(N)=O)C=CC1
InChIInChI=1S/C10H15NO.C2H6/c1-7-4-3-5-9(6-7)8(2)10(11)12;1-2/h3,5-8H,4H2,1-2H3,(H2,11,12);1-2H3/t7?,8-;/m0./s1
InChIKeyBFCSLRGZUUEBSD-MTICXXPYSA-N
XLogP2.66
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide?
The IUPAC name of ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide (CID 143361944) is ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide.
What is the SMILES notation for ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide?
The canonical SMILES for ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide is CC.CC1C=C([C@H](C)C(N)=O)C=CC1.
What is the InChIKey of ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide?
The InChIKey is BFCSLRGZUUEBSD-MTICXXPYSA-N. The full InChI is InChI=1S/C10H15NO.C2H6/c1-7-4-3-5-9(6-7)8(2)10(11)12;1-2/h3,5-8H,4H2,1-2H3,(H2,11,12);1-2H3/t7?,8-;/m0./s1.
What are the key properties of ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide?
ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide has a molecular weight of 195.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-(3-methylcyclohexa-1,5-dien-1-yl)propanamide is sourced from PubChem (CID 143361944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).