(4-methylphenyl) 7-prop-2-enoyloxyheptanoate

C17H22O4 — CID 21049752

IUPAC(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
SMILESC=CC(=O)OCCCCCCC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C17H22O4/c1-3-16(18)20-13-7-5-4-6-8-17(19)21-15-11-9-14(2)10-12-15/h3,9-12H,1,4-8,13H2,2H3
InChIKeySROCJRBRMFSAKV-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.58
Rot. Bonds9

About (4-methylphenyl) 7-prop-2-enoyloxyheptanoate

(4-methylphenyl) 7-prop-2-enoyloxyheptanoate (PubChem CID 21049752) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (4-methylphenyl) 7-prop-2-enoyloxyheptanoate.

Molecular Properties

Compound Name(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
PubChem CID21049752
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
SMILESC=CC(=O)OCCCCCCC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C17H22O4/c1-3-16(18)20-13-7-5-4-6-8-17(19)21-15-11-9-14(2)10-12-15/h3,9-12H,1,4-8,13H2,2H3
InChIKeySROCJRBRMFSAKV-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
CID 121441027
bis(4-methylphenyl) hexanedioate
CID 521615
[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate
CID 166069257
[3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58261293
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601
[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 59609237
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58383093
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
CID 171768470
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 7-prop-2-enoyloxyheptanoate?
The IUPAC name of (4-methylphenyl) 7-prop-2-enoyloxyheptanoate (CID 21049752) is (4-methylphenyl) 7-prop-2-enoyloxyheptanoate.
What is the SMILES notation for (4-methylphenyl) 7-prop-2-enoyloxyheptanoate?
The canonical SMILES for (4-methylphenyl) 7-prop-2-enoyloxyheptanoate is C=CC(=O)OCCCCCCC(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 7-prop-2-enoyloxyheptanoate?
The InChIKey is SROCJRBRMFSAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-16(18)20-13-7-5-4-6-8-17(19)21-15-11-9-14(2)10-12-15/h3,9-12H,1,4-8,13H2,2H3.
What are the key properties of (4-methylphenyl) 7-prop-2-enoyloxyheptanoate?
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate has a molecular weight of 290.36 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 7-prop-2-enoyloxyheptanoate is sourced from PubChem (CID 21049752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).