2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone

C18H26O2 — CID 121429527

IUPAC2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
SMILESCC(C)=CCCC(C)CCOCC(=O)c1ccccc1
InChIInChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-14-18(19)17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3
InChIKeyYVOZRSWEFSHABE-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.66
Rot. Bonds9

About 2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone

2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone (PubChem CID 121429527) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
PubChem CID121429527
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
SMILESCC(C)=CCCC(C)CCOCC(=O)c1ccccc1
InChIInChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-14-18(19)17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3
InChIKeyYVOZRSWEFSHABE-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.66
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

3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
aniline;3,7-dimethyloct-6-enyl formate
CID 174848880
2-(2-methylpentoxy)-1-phenylethanone
CID 103284390
(3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one
CID 162691827
2-phenacyloxy-1-phenylethanone
CID 12781821
(6S)-2,6-dimethyl-8-(2-methylpropoxy)oct-2-ene
CID 173253621
phenyl 3,7-dimethyloct-6-enoate
CID 142994428
2,6-dimethyl-8-phenylmethoxyoct-2-enal
CID 71442461

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone?
The IUPAC name of 2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone (CID 121429527) is 2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone.
What is the SMILES notation for 2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone?
The canonical SMILES for 2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone is CC(C)=CCCC(C)CCOCC(=O)c1ccccc1.
What is the InChIKey of 2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone?
The InChIKey is YVOZRSWEFSHABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-14-18(19)17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3.
What are the key properties of 2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone?
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone has a molecular weight of 274.40 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone is sourced from PubChem (CID 121429527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).