1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene

C13H18 — CID 122401758

IUPAC1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene
SMILESC=C(C)C[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C13H18/c1-10(2)9-12(4)13-7-5-11(3)6-8-13/h5-8,12H,1,9H2,2-4H3/t12-/m0/s1
InChIKeyLTUFXZUXDJYPAH-LBPRGKRZSA-N
MW174.29 g/mol
LogP4.06
Rot. Bonds3

About 1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene

1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene (PubChem CID 122401758) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene
PubChem CID122401758
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene
SMILESC=C(C)C[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C13H18/c1-10(2)9-12(4)13-7-5-11(3)6-8-13/h5-8,12H,1,9H2,2-4H3/t12-/m0/s1
InChIKeyLTUFXZUXDJYPAH-LBPRGKRZSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(4-methylphenyl)hept-1-en-4-one
CID 10822616
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
N-methyl-3-(4-methylphenyl)butanamide
CID 82075625
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
propan-2-yl (3R)-3-(4-methylphenyl)butanoate
CID 101090137
1-(2-ethyl-4-methylpent-4-enyl)-4-methylbenzene
CID 169120124
2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 166789153
ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene
CID 177061085
(3R)-N,3-bis(4-methylphenyl)butanamide
CID 7054484
N,3-bis(4-methylphenyl)butanamide
CID 2750905
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene?
The IUPAC name of 1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene (CID 122401758) is 1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene.
What is the SMILES notation for 1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene?
The canonical SMILES for 1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene is C=C(C)C[C@H](C)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene?
The InChIKey is LTUFXZUXDJYPAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18/c1-10(2)9-12(4)13-7-5-11(3)6-8-13/h5-8,12H,1,9H2,2-4H3/t12-/m0/s1.
What are the key properties of 1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene?
1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene has a molecular weight of 174.29 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene is sourced from PubChem (CID 122401758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).