1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane

C19H30O2 — CID 160931073

IUPAC1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane
SMILESC.C=CCCCCCCOc1ccc(C(C)=O)c(C)c1C
InChIInChI=1S/C18H26O2.CH4/c1-5-6-7-8-9-10-13-20-18-12-11-17(16(4)19)14(2)15(18)3;/h5,11-12H,1,6-10,13H2,2-4H3;1H4
InChIKeySTGUCRCUAKIAIG-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.66
Rot. Bonds9

About 1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane

1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane (PubChem CID 160931073) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane.

Molecular Properties

Compound Name1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane
PubChem CID160931073
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane
SMILESC.C=CCCCCCCOc1ccc(C(C)=O)c(C)c1C
InChIInChI=1S/C18H26O2.CH4/c1-5-6-7-8-9-10-13-20-18-12-11-17(16(4)19)14(2)15(18)3;/h5,11-12H,1,6-10,13H2,2-4H3;1H4
InChIKeySTGUCRCUAKIAIG-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-hept-6-enoxyphenyl)ethanone
CID 107007278
2-hept-6-enoxy-5-methylbenzoic acid
CID 107005947
2-dec-9-enoxybenzoate
CID 22354189
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
1-[2-(2-pent-4-enoxyethoxy)phenyl]ethanone
CID 79112812
4-chloro-2-hept-6-enoxybenzoic acid
CID 107005942
6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal
CID 54151308
1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone
CID 67070982
3-hept-6-enoxy-6-methylpyridine-2-carbaldehyde
CID 107007333
1-ethyl-2-hept-6-enoxybenzene
CID 107010566
2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene
CID 10485782
2-hept-6-enoxy-5-methylbenzenesulfonyl chloride
CID 107006365

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane?
The IUPAC name of 1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane (CID 160931073) is 1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane.
What is the SMILES notation for 1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane?
The canonical SMILES for 1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane is C.C=CCCCCCCOc1ccc(C(C)=O)c(C)c1C.
What is the InChIKey of 1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane?
The InChIKey is STGUCRCUAKIAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2.CH4/c1-5-6-7-8-9-10-13-20-18-12-11-17(16(4)19)14(2)15(18)3;/h5,11-12H,1,6-10,13H2,2-4H3;1H4.
What are the key properties of 1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane?
1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane has a molecular weight of 290.45 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane is sourced from PubChem (CID 160931073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).