ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene

C24H44O — CID 170982226

IUPACethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene
SMILESCC.CC.COCC1=C2CC3(C)CCC(C(C)C)C3=CC(C)C2CC1
InChIInChI=1S/C20H32O.2C2H6/c1-13(2)16-8-9-20(4)11-18-15(12-21-5)6-7-17(18)14(3)10-19(16)20;2*1-2/h10,13-14,16-17H,6-9,11-12H2,1-5H3;2*1-2H3
InChIKeyKOLBNUGJGVHWLY-UHFFFAOYSA-N
MW348.62 g/mol
LogP7.43
Rot. Bonds3

About ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene

ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene (PubChem CID 170982226) has the molecular formula C24H44O and a molecular weight of 348.62 g/mol. Its IUPAC name is ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene.

Molecular Properties

Compound Nameethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene
PubChem CID170982226
Molecular FormulaC24H44O
Molecular Weight348.62 g/mol
Exact Mass348.34
IUPAC Nameethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene
SMILESCC.CC.COCC1=C2CC3(C)CCC(C(C)C)C3=CC(C)C2CC1
InChIInChI=1S/C20H32O.2C2H6/c1-13(2)16-8-9-20(4)11-18-15(12-21-5)6-7-17(18)14(3)10-19(16)20;2*1-2/h10,13-14,16-17H,6-9,11-12H2,1-5H3;2*1-2H3
InChIKeyKOLBNUGJGVHWLY-UHFFFAOYSA-N
XLogP7.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
CID 170982207
(S)-[(5S)-2-(methoxymethyl)-5-prop-1-en-2-ylcyclopenten-1-yl]-[(1S,3R)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]methanol
CID 11012599
(3Z)-3-(methoxymethylidene)-1,1-dimethyl-4-propan-2-ylcyclohexane
CID 177406107
[(2R)-2-[(1S,3R)-3-[(R)-methoxy-[(5S)-2-(methoxymethoxymethyl)-5-propan-2-ylcyclopenten-1-yl]methyl]-3-methyl-2-methylidenecyclopentyl]propoxy]methylbenzene
CID 10895995
trans-(2S,5S)-5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one
CID 71587112
(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol
CID 162880610
[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
CID 162873975
N-[[2-(methoxymethyl)phenyl]methyl]-2,2-dimethylcyclopentan-1-amine
CID 79860027
2-(1-methyl-2-methylidene-3-propan-2-ylcyclopentyl)ethanol
CID 14891127
4-[3-(methoxymethyl)phenyl]-5-methylpyrrolidin-2-one
CID 66106095
3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
CID 12972800
[(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate
CID 146682185

Frequently Asked Questions

What is the IUPAC name of ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene?
The IUPAC name of ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene (CID 170982226) is ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene.
What is the SMILES notation for ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene?
The canonical SMILES for ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene is CC.CC.COCC1=C2CC3(C)CCC(C(C)C)C3=CC(C)C2CC1.
What is the InChIKey of ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene?
The InChIKey is KOLBNUGJGVHWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O.2C2H6/c1-13(2)16-8-9-20(4)11-18-15(12-21-5)6-7-17(18)14(3)10-19(16)20;2*1-2/h10,13-14,16-17H,6-9,11-12H2,1-5H3;2*1-2H3.
What are the key properties of ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene?
ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene has a molecular weight of 348.62 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene is sourced from PubChem (CID 170982226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).