1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one

C18H22O — CID 12822785

IUPAC1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one
SMILESCCC(=O)c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C18H22O/c1-6-17(19)16-9-13(5)15-10-14(11(2)3)8-7-12(4)18(15)16/h7-11H,6H2,1-5H3
InChIKeyRMOZCVVEDUDEGS-UHFFFAOYSA-N
MW254.37 g/mol
LogP5.12
Rot. Bonds3

About 1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one

1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one (PubChem CID 12822785) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one
PubChem CID12822785
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one
SMILESCCC(=O)c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C18H22O/c1-6-17(19)16-9-13(5)15-10-14(11(2)3)8-7-12(4)18(15)16/h7-11H,6H2,1-5H3
InChIKeyRMOZCVVEDUDEGS-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate
CID 177428151
(1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile
CID 102042044
1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone
CID 101090558
1-[3-[3-(3-acetyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)azulene-1-carbonyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
CID 102042073
4-amino-1-(2-methyl-5-propan-2-ylphenyl)pentan-1-one
CID 116916232
methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 102352771
N,N,3,8-tetramethyl-5-propan-2-yl-N'-(pyridin-4-ylmethyl)azulene-1-carboximidamide
CID 139705178
1,4-dimethyl-6-propan-2-ylazulene
CID 19861187
1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
CID 102042066
1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone
CID 177460818
2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid
CID 82470282
3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione
CID 19807614

Frequently Asked Questions

What is the IUPAC name of 1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one?
The IUPAC name of 1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one (CID 12822785) is 1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one?
The canonical SMILES for 1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one is CCC(=O)c1cc(C)c2cc(C(C)C)ccc(C)c1-2.
What is the InChIKey of 1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one?
The InChIKey is RMOZCVVEDUDEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-6-17(19)16-9-13(5)15-10-14(11(2)3)8-7-12(4)18(15)16/h7-11H,6H2,1-5H3.
What are the key properties of 1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one?
1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one has a molecular weight of 254.37 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one is sourced from PubChem (CID 12822785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).