[4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate

C18H20O3 — CID 137428614

IUPAC[4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C/C=C(C)/C=C(\CO)c1ccc(OC(=O)C(=C)C)cc1
InChIInChI=1S/C18H20O3/c1-5-6-14(4)11-16(12-19)15-7-9-17(10-8-15)21-18(20)13(2)3/h5-11,19H,1-2,12H2,3-4H3/b14-6+,16-11+
InChIKeyWHSQFHZRXUPOAZ-MWTVRSFGSA-N
MW284.36 g/mol
LogP3.68
Rot. Bonds6

About [4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate

[4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 137428614) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is [4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate
PubChem CID137428614
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name[4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C/C=C(C)/C=C(\CO)c1ccc(OC(=O)C(=C)C)cc1
InChIInChI=1S/C18H20O3/c1-5-6-14(4)11-16(12-19)15-7-9-17(10-8-15)21-18(20)13(2)3/h5-11,19H,1-2,12H2,3-4H3/b14-6+,16-11+
InChIKeyWHSQFHZRXUPOAZ-MWTVRSFGSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate
CID 126523851
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
CID 145309455
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
(4-acetyloxy-3-ethenylphenyl) 2-methylprop-2-enoate
CID 118696254
3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid
CID 66649761

Frequently Asked Questions

What is the IUPAC name of [4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate (CID 137428614) is [4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate is C=C/C=C(C)/C=C(\CO)c1ccc(OC(=O)C(=C)C)cc1.
What is the InChIKey of [4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is WHSQFHZRXUPOAZ-MWTVRSFGSA-N. The full InChI is InChI=1S/C18H20O3/c1-5-6-14(4)11-16(12-19)15-7-9-17(10-8-15)21-18(20)13(2)3/h5-11,19H,1-2,12H2,3-4H3/b14-6+,16-11+.
What are the key properties of [4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate?
[4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 284.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 137428614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).