1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene

C18H26O — CID 46844454

IUPAC1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene
SMILESC=CCO[C@@](C)(CCC=C(C)C)c1ccc(C)cc1
InChIInChI=1S/C18H26O/c1-6-14-19-18(5,13-7-8-15(2)3)17-11-9-16(4)10-12-17/h6,8-12H,1,7,13-14H2,2-5H3/t18-/m0/s1
InChIKeyUJQJAVSGKKZXKJ-SFHVURJKSA-N
MW258.40 g/mol
LogP5.16
Rot. Bonds7

About 1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene

1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene (PubChem CID 46844454) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene
PubChem CID46844454
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene
SMILESC=CCO[C@@](C)(CCC=C(C)C)c1ccc(C)cc1
InChIInChI=1S/C18H26O/c1-6-14-19-18(5,13-7-8-15(2)3)17-11-9-16(4)10-12-17/h6,8-12H,1,7,13-14H2,2-5H3/t18-/m0/s1
InChIKeyUJQJAVSGKKZXKJ-SFHVURJKSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-methyl-2-(4-methylphenyl)hept-5-en-2-ol
CID 46845040
(3R)-7-methyl-3-(4-methylphenyl)oct-6-en-3-ol
CID 102294157
(5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate
CID 139600048
1,2-bis(ethenyl)benzene;3,7-dimethylocta-1,6-dien-3-ol
CID 160961058
[(2S)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966369
[4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate
CID 122214979
4-(4-methylphenyl)hepta-1,6-dien-4-ol
CID 12982478
CID 136836120
CID 136836120
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
1-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-2,6-diene
CID 76549407
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680
(1E)-3,7-dimethyl-1-phenylocta-1,6-dien-3-ol
CID 102331982

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene?
The IUPAC name of 1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene (CID 46844454) is 1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene.
What is the SMILES notation for 1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene?
The canonical SMILES for 1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene is C=CCO[C@@](C)(CCC=C(C)C)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene?
The InChIKey is UJQJAVSGKKZXKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26O/c1-6-14-19-18(5,13-7-8-15(2)3)17-11-9-16(4)10-12-17/h6,8-12H,1,7,13-14H2,2-5H3/t18-/m0/s1.
What are the key properties of 1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene?
1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene has a molecular weight of 258.40 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene is sourced from PubChem (CID 46844454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).