[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate

C21H26O2 — CID 177428151

IUPAC[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate
SMILESCC(=O)OC(=C(C)C)c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C21H26O2/c1-12(2)17-9-8-14(5)20-18(11-17)15(6)10-19(20)21(13(3)4)23-16(7)22/h8-12H,1-7H3
InChIKeyXVXPFYIBFOBXHC-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.85
Rot. Bonds3

About [1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate

[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate (PubChem CID 177428151) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is [1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate.

Molecular Properties

Compound Name[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate
PubChem CID177428151
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate
SMILESCC(=O)OC(=C(C)C)c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C21H26O2/c1-12(2)17-9-8-14(5)20-18(11-17)15(6)10-19(20)21(13(3)4)23-16(7)22/h8-12H,1-7H3
InChIKeyXVXPFYIBFOBXHC-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one
CID 12822785
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
methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 102352771
1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone
CID 101090558
1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
CID 102042066
(2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
CID 23257836
5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
CID 74036488
1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone
CID 177460818
1,4-dimethyl-6-propan-2-ylazulene
CID 19861187
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
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417

Frequently Asked Questions

What is the IUPAC name of [1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate?
The IUPAC name of [1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate (CID 177428151) is [1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate.
What is the SMILES notation for [1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate?
The canonical SMILES for [1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate is CC(=O)OC(=C(C)C)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)-2-methylprop-1-enyl] acetate?
The InChIKey is XVXPFYIBFOBXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-12(2)17-9-8-14(5)20-18(11-17)15(6)10-19(20)21(13(3)4)23-16(7)22/h8-12H,1-7H3.
What are the key properties of [1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate?
[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate has a molecular weight of 310.44 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate is sourced from PubChem (CID 177428151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).