ethane;(4S,5S)-4-ethyl-5-methylcycloheptene

C12H24 — CID 169190782

IUPACethane;(4S,5S)-4-ethyl-5-methylcycloheptene
SMILESCC.CC[C@H]1CC=CCC[C@@H]1C
InChIInChI=1S/C10H18.C2H6/c1-3-10-8-6-4-5-7-9(10)2;1-2/h4,6,9-10H,3,5,7-8H2,1-2H3;1-2H3/t9-,10-;/m0./s1
InChIKeyJXRRXZSWKOYLLM-IYPAPVHQSA-N
MW168.32 g/mol
LogP4.41
Rot. Bonds1

About ethane;(4S,5S)-4-ethyl-5-methylcycloheptene

ethane;(4S,5S)-4-ethyl-5-methylcycloheptene (PubChem CID 169190782) has the molecular formula C12H24 and a molecular weight of 168.32 g/mol. Its IUPAC name is ethane;(4S,5S)-4-ethyl-5-methylcycloheptene.

Molecular Properties

Compound Nameethane;(4S,5S)-4-ethyl-5-methylcycloheptene
PubChem CID169190782
Molecular FormulaC12H24
Molecular Weight168.32 g/mol
Exact Mass168.19
IUPAC Nameethane;(4S,5S)-4-ethyl-5-methylcycloheptene
SMILESCC.CC[C@H]1CC=CCC[C@@H]1C
InChIInChI=1S/C10H18.C2H6/c1-3-10-8-6-4-5-7-9(10)2;1-2/h4,6,9-10H,3,5,7-8H2,1-2H3;1-2H3/t9-,10-;/m0./s1
InChIKeyJXRRXZSWKOYLLM-IYPAPVHQSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.32
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-ethyl-5-methylcyclohexene
CID 154516565
4-methylcyclohexene;propane
CID 143195942
azane;ethane;1-ethyl-2-methylcyclobutane
CID 142223483
trans-(1R,2S)-1-ethyl-2-methylcyclobutane
CID 59954453
(1R,6S)-6-ethylcyclohex-3-en-1-amine
CID 129102540
ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane
CID 143479638
4-propylcyclohexene
CID 518777
N-(cyclohex-3-en-1-ylmethyl)-3-ethyl-2-methylcyclopentan-1-amine
CID 64922734
1,3-diethyl-2-methylcyclopentane
CID 123589151
1-cyclohex-3-en-1-yl-N,N-dimethylmethanamine;ethane
CID 177009709
(1S,2R,3R)-1-ethyl-2,3-dimethylcyclopentane
CID 6431519
cis-(1S,2S)-1-ethyl-2-methylcyclohexane
CID 23620237

Frequently Asked Questions

What is the IUPAC name of ethane;(4S,5S)-4-ethyl-5-methylcycloheptene?
The IUPAC name of ethane;(4S,5S)-4-ethyl-5-methylcycloheptene (CID 169190782) is ethane;(4S,5S)-4-ethyl-5-methylcycloheptene.
What is the SMILES notation for ethane;(4S,5S)-4-ethyl-5-methylcycloheptene?
The canonical SMILES for ethane;(4S,5S)-4-ethyl-5-methylcycloheptene is CC.CC[C@H]1CC=CCC[C@@H]1C.
What is the InChIKey of ethane;(4S,5S)-4-ethyl-5-methylcycloheptene?
The InChIKey is JXRRXZSWKOYLLM-IYPAPVHQSA-N. The full InChI is InChI=1S/C10H18.C2H6/c1-3-10-8-6-4-5-7-9(10)2;1-2/h4,6,9-10H,3,5,7-8H2,1-2H3;1-2H3/t9-,10-;/m0./s1.
What are the key properties of ethane;(4S,5S)-4-ethyl-5-methylcycloheptene?
ethane;(4S,5S)-4-ethyl-5-methylcycloheptene has a molecular weight of 168.32 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4S,5S)-4-ethyl-5-methylcycloheptene is sourced from PubChem (CID 169190782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).