(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate

C30H40O5 — CID 173404141

IUPAC(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate
SMILESC=CC(=O)Oc1cccc(OC(=O)c2ccccc2)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C30H40O5/c1-3-5-6-7-8-9-10-11-12-13-14-18-24-33-29-26(34-28(31)4-2)22-19-23-27(29)35-30(32)25-20-16-15-17-21-25/h4,15-17,19-23H,2-3,5-14,18,24H2,1H3
InChIKeyANKMRUAAQKRSAS-UHFFFAOYSA-N
MW480.65 g/mol
LogP8.08
Rot. Bonds18

About (3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate

(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate (PubChem CID 173404141) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate.

Molecular Properties

Compound Name(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate
PubChem CID173404141
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate
SMILESC=CC(=O)Oc1cccc(OC(=O)c2ccccc2)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C30H40O5/c1-3-5-6-7-8-9-10-11-12-13-14-18-24-33-29-26(34-28(31)4-2)22-19-23-27(29)35-30(32)25-20-16-15-17-21-25/h4,15-17,19-23H,2-3,5-14,18,24H2,1H3
InChIKeyANKMRUAAQKRSAS-UHFFFAOYSA-N
XLogP8.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate
CID 175403329
(2-ethoxy-3-nonylphenyl) prop-2-enoate
CID 18622959
(2-hexadecylphenyl) prop-2-enoate
CID 141143244
[2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate
CID 139987175
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
naphthalen-1-yl prop-2-enoate
CID 10192638
1-ethenyl-2-heptadecoxybenzene
CID 139672731
hexyl benzoate
CID 23235
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137

Frequently Asked Questions

What is the IUPAC name of (3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate?
The IUPAC name of (3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate (CID 173404141) is (3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate.
What is the SMILES notation for (3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate?
The canonical SMILES for (3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate is C=CC(=O)Oc1cccc(OC(=O)c2ccccc2)c1OCCCCCCCCCCCCCC.
What is the InChIKey of (3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate?
The InChIKey is ANKMRUAAQKRSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O5/c1-3-5-6-7-8-9-10-11-12-13-14-18-24-33-29-26(34-28(31)4-2)22-19-23-27(29)35-30(32)25-20-16-15-17-21-25/h4,15-17,19-23H,2-3,5-14,18,24H2,1H3.
What are the key properties of (3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate?
(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate has a molecular weight of 480.65 g/mol, XLogP of 8.08, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate is sourced from PubChem (CID 173404141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).