(1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one

C15H22O — CID 11206744

IUPAC(1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one
SMILESCC(C)=C1C=C2[C@@H](CC[C@@H]2C)[C@@H](C)CC1=O
InChIInChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h8,10-12H,5-7H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyQOVRUHNFLAHBBB-SRVKXCTJSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds

About (1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one

(1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one (PubChem CID 11206744) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one.

Molecular Properties

Compound Name(1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one
PubChem CID11206744
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one
SMILESCC(C)=C1C=C2[C@@H](CC[C@@H]2C)[C@@H](C)CC1=O
InChIInChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h8,10-12H,5-7H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyQOVRUHNFLAHBBB-SRVKXCTJSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one?
The IUPAC name of (1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one (CID 11206744) is (1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one.
What is the SMILES notation for (1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one?
The canonical SMILES for (1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one is CC(C)=C1C=C2[C@@H](CC[C@@H]2C)[C@@H](C)CC1=O.
What is the InChIKey of (1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one?
The InChIKey is QOVRUHNFLAHBBB-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h8,10-12H,5-7H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of (1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one?
(1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one has a molecular weight of 218.34 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,4,5-hexahydroazulen-6-one is sourced from PubChem (CID 11206744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).