methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate

C17H26O2 — CID 134900091

IUPACmethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate
SMILESCOC(=O)C1C[C@H]2C=CCC/C(=C/C(C)(C)C)[C@H]2C1
InChIInChI=1S/C17H26O2/c1-17(2,3)11-13-8-6-5-7-12-9-14(10-15(12)13)16(18)19-4/h5,7,11-12,14-15H,6,8-10H2,1-4H3/b13-11-/t12-,14?,15+/m1/s1
InChIKeyOYPYHBCDTMFUDW-CRGDAJMOSA-N
MW262.39 g/mol
LogP4.12
Rot. Bonds1

About methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate

methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate (PubChem CID 134900091) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate
PubChem CID134900091
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namemethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate
SMILESCOC(=O)C1C[C@H]2C=CCC/C(=C/C(C)(C)C)[C@H]2C1
InChIInChI=1S/C17H26O2/c1-17(2,3)11-13-8-6-5-7-12-9-14(10-15(12)13)16(18)19-4/h5,7,11-12,14-15H,6,8-10H2,1-4H3/b13-11-/t12-,14?,15+/m1/s1
InChIKeyOYPYHBCDTMFUDW-CRGDAJMOSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
CID 111351
methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 10733626
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 10753324
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 14037073
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 14037076

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate?
The IUPAC name of methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate (CID 134900091) is methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate.
What is the SMILES notation for methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate?
The canonical SMILES for methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate is COC(=O)C1C[C@H]2C=CCC/C(=C/C(C)(C)C)[C@H]2C1.
What is the InChIKey of methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate?
The InChIKey is OYPYHBCDTMFUDW-CRGDAJMOSA-N. The full InChI is InChI=1S/C17H26O2/c1-17(2,3)11-13-8-6-5-7-12-9-14(10-15(12)13)16(18)19-4/h5,7,11-12,14-15H,6,8-10H2,1-4H3/b13-11-/t12-,14?,15+/m1/s1.
What are the key properties of methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate?
methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate is sourced from PubChem (CID 134900091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).