3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid

C15H18O2 — CID 174312615

IUPAC3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid
SMILESC=C(C(=O)O)C(C)(C)CC=Cc1ccccc1
InChIInChI=1S/C15H18O2/c1-12(14(16)17)15(2,3)11-7-10-13-8-5-4-6-9-13/h4-10H,1,11H2,2-3H3,(H,16,17)
InChIKeyJDSGARFZLNPVFQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.76
Rot. Bonds5

About 3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid

3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid (PubChem CID 174312615) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid
PubChem CID174312615
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid
SMILESC=C(C(=O)O)C(C)(C)CC=Cc1ccccc1
InChIInChI=1S/C15H18O2/c1-12(14(16)17)15(2,3)11-7-10-13-8-5-4-6-9-13/h4-10H,1,11H2,2-3H3,(H,16,17)
InChIKeyJDSGARFZLNPVFQ-UHFFFAOYSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
[(E)-2-methyl-5-phenylpent-4-en-2-yl]benzene
CID 5370792
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 134887314
[(E)-4-methyl-4-nitropent-1-enyl]benzene
CID 12811933
3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid
CID 122506202
[(E)-4-isocyano-4-methylpent-1-enyl]benzene
CID 58555273
2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 70152927
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
(E)-2-hydroxy-2-methyl-7-phenylhept-6-en-3-one
CID 89392767
[(E)-4,4-bis(benzenesulfonyl)pent-1-enyl]benzene
CID 11015444
(E)-2-benzoyl-2-ethyl-5-phenylpent-4-enenitrile
CID 11150431

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid?
The IUPAC name of 3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid (CID 174312615) is 3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid.
What is the SMILES notation for 3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid?
The canonical SMILES for 3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid is C=C(C(=O)O)C(C)(C)CC=Cc1ccccc1.
What is the InChIKey of 3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid?
The InChIKey is JDSGARFZLNPVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-12(14(16)17)15(2,3)11-7-10-13-8-5-4-6-9-13/h4-10H,1,11H2,2-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid?
3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid has a molecular weight of 230.31 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid is sourced from PubChem (CID 174312615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).