docosan-11-yl prop-2-enoate;styrene

C33H56O2 — CID 175112193

IUPACdocosan-11-yl prop-2-enoate;styrene
SMILESC=CC(=O)OC(CCCCCCCCCC)CCCCCCCCCCC.C=Cc1ccccc1
InChIInChI=1S/C25H48O2.C8H8/c1-4-7-9-11-13-15-17-19-21-23-24(27-25(26)6-3)22-20-18-16-14-12-10-8-5-2;1-2-8-6-4-3-5-7-8/h6,24H,3-5,7-23H2,1-2H3;2-7H,1H2
InChIKeyKVJUVSMXZPZTGO-UHFFFAOYSA-N
MW484.81 g/mol
LogP10.87
Rot. Bonds22

About docosan-11-yl prop-2-enoate;styrene

docosan-11-yl prop-2-enoate;styrene (PubChem CID 175112193) has the molecular formula C33H56O2 and a molecular weight of 484.81 g/mol. Its IUPAC name is docosan-11-yl prop-2-enoate;styrene.

Molecular Properties

Compound Namedocosan-11-yl prop-2-enoate;styrene
PubChem CID175112193
Molecular FormulaC33H56O2
Molecular Weight484.81 g/mol
Exact Mass484.43
IUPAC Namedocosan-11-yl prop-2-enoate;styrene
SMILESC=CC(=O)OC(CCCCCCCCCC)CCCCCCCCCCC.C=Cc1ccccc1
InChIInChI=1S/C25H48O2.C8H8/c1-4-7-9-11-13-15-17-19-21-23-24(27-25(26)6-3)22-20-18-16-14-12-10-8-5-2;1-2-8-6-4-3-5-7-8/h6,24H,3-5,7-23H2,1-2H3;2-7H,1H2
InChIKeyKVJUVSMXZPZTGO-UHFFFAOYSA-N
XLogP10.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
tridecan-5-yl prop-2-enoate
CID 141073146
styrene;tridecyl prop-2-enoate
CID 70120047
pentadecan-4-yl prop-2-enoate
CID 543287
1-phenoxysulfonyloxydecan-4-yl prop-2-enoate
CID 174749972
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
dodecan-3-yl prop-2-enoate
CID 543279
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074

Frequently Asked Questions

What is the IUPAC name of docosan-11-yl prop-2-enoate;styrene?
The IUPAC name of docosan-11-yl prop-2-enoate;styrene (CID 175112193) is docosan-11-yl prop-2-enoate;styrene.
What is the SMILES notation for docosan-11-yl prop-2-enoate;styrene?
The canonical SMILES for docosan-11-yl prop-2-enoate;styrene is C=CC(=O)OC(CCCCCCCCCC)CCCCCCCCCCC.C=Cc1ccccc1.
What is the InChIKey of docosan-11-yl prop-2-enoate;styrene?
The InChIKey is KVJUVSMXZPZTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2.C8H8/c1-4-7-9-11-13-15-17-19-21-23-24(27-25(26)6-3)22-20-18-16-14-12-10-8-5-2;1-2-8-6-4-3-5-7-8/h6,24H,3-5,7-23H2,1-2H3;2-7H,1H2.
What are the key properties of docosan-11-yl prop-2-enoate;styrene?
docosan-11-yl prop-2-enoate;styrene has a molecular weight of 484.81 g/mol, XLogP of 10.87, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosan-11-yl prop-2-enoate;styrene is sourced from PubChem (CID 175112193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).