2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid

C15H20O3 — CID 44613163

IUPAC2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2=O
InChIInChI=1S/C15H20O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h8-9,11H,3-7H2,1-2H3,(H,17,18)/t8-,9-,11-/m0/s1
InChIKeyBKDIGSVKCZYPHX-QXEWZRGKSA-N
MW248.32 g/mol
LogP2.97
Rot. Bonds2

About 2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid

2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid (PubChem CID 44613163) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid
PubChem CID44613163
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2=O
InChIInChI=1S/C15H20O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h8-9,11H,3-7H2,1-2H3,(H,17,18)/t8-,9-,11-/m0/s1
InChIKeyBKDIGSVKCZYPHX-QXEWZRGKSA-N
XLogP2.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid (CID 44613163) is 2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2=O.
What is the InChIKey of 2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid?
The InChIKey is BKDIGSVKCZYPHX-QXEWZRGKSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h8-9,11H,3-7H2,1-2H3,(H,17,18)/t8-,9-,11-/m0/s1.
What are the key properties of 2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid?
2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]prop-2-enoic acid is sourced from PubChem (CID 44613163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).