butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate

C18H30O2 — CID 175495234

IUPACbutyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
SMILESCCCCOC(=O)C(C)=CC1CCC2CCCCCC12
InChIInChI=1S/C18H30O2/c1-3-4-12-20-18(19)14(2)13-16-11-10-15-8-6-5-7-9-17(15)16/h13,15-17H,3-12H2,1-2H3
InChIKeyPQJOVGOJUPNEHT-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.88
Rot. Bonds5

About butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate

butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate (PubChem CID 175495234) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
PubChem CID175495234
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namebutyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
SMILESCCCCOC(=O)C(C)=CC1CCC2CCCCCC12
InChIInChI=1S/C18H30O2/c1-3-4-12-20-18(19)14(2)13-16-11-10-15-8-6-5-7-9-17(15)16/h13,15-17H,3-12H2,1-2H3
InChIKeyPQJOVGOJUPNEHT-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate with MolForge

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Related Compounds

propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate
CID 175495239
ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
CID 175495215
butyl 3-cyclohexyl-2-methylprop-2-enoate
CID 67443261
butyl (E)-3-cyclohexyl-2-methylprop-2-enoate
CID 87402631
butyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)prop-2-enoate
CID 175495478
dibutyl 2-(cyclopentylmethylidene)propanedioate
CID 90311475
butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid
CID 137373680
butyl (E)-2-methyl-3-trimethylsilylprop-2-enoate
CID 142685966
2-(2-methylprop-2-enoyloxy)ethyl 3-cyclohexyl-2-methylprop-2-enoate
CID 174865636
ethyl 2-methyl-3-(2-methylcyclopentyl)prop-2-enoate
CID 175355413
2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307

Frequently Asked Questions

What is the IUPAC name of butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate?
The IUPAC name of butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate (CID 175495234) is butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate.
What is the SMILES notation for butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate?
The canonical SMILES for butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate is CCCCOC(=O)C(C)=CC1CCC2CCCCCC12.
What is the InChIKey of butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate?
The InChIKey is PQJOVGOJUPNEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-4-12-20-18(19)14(2)13-16-11-10-15-8-6-5-7-9-17(15)16/h13,15-17H,3-12H2,1-2H3.
What are the key properties of butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate?
butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate has a molecular weight of 278.44 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 175495234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).