tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate

C16H20O2 — CID 12065876

IUPACtert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate
SMILESCC1=CC=C2CCC(C(=O)OC(C)(C)C)=C2C=C1
InChIInChI=1S/C16H20O2/c1-11-5-7-12-8-10-14(13(12)9-6-11)15(17)18-16(2,3)4/h5-7,9H,8,10H2,1-4H3
InChIKeyTVASBRKRRKRKCT-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.86
Rot. Bonds1

About tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate

tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate (PubChem CID 12065876) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate
PubChem CID12065876
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Nametert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate
SMILESCC1=CC=C2CCC(C(=O)OC(C)(C)C)=C2C=C1
InChIInChI=1S/C16H20O2/c1-11-5-7-12-8-10-14(13(12)9-6-11)15(17)18-16(2,3)4/h5-7,9H,8,10H2,1-4H3
InChIKeyTVASBRKRRKRKCT-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10801599
rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide
CID 70698063
rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide
CID 70698064
Artapetalin A
CID 101175475
3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one
CID 102427198
3-[(Z)-hexadec-8-enyl]-5-methylidenefuran-2-one
CID 102427199
Chaetomellic Acid B Anhydride
CID 10314856
ChaetomellicAcidBAnhydride-d3
CID 53842596
3-Hexyl-4-methoxy-6-pentylpyran-2-one
CID 24795380
4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 21590554
5-methylidene-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenyl]furan-2-one
CID 21773792
5-Methylidene-3-tetracosa-6,9,12,15,18,21-hexaenylfuran-2-one
CID 73835969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate?
The IUPAC name of tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate (CID 12065876) is tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate is CC1=CC=C2CCC(C(=O)OC(C)(C)C)=C2C=C1.
What is the InChIKey of tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate?
The InChIKey is TVASBRKRRKRKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-11-5-7-12-8-10-14(13(12)9-6-11)15(17)18-16(2,3)4/h5-7,9H,8,10H2,1-4H3.
What are the key properties of tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate?
tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-2,3-dihydroazulene-1-carboxylate is sourced from PubChem (CID 12065876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).