2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene

C38H50O4 — CID 174298718

IUPAC2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene
SMILESC(=C\c1ccccc1)\c1ccccc1.CCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)O
InChIInChI=1S/C24H38O4.C14H12/c1-3-5-7-9-11-13-16-20-17-15-18-21(23(25)26)22(20)24(27)28-19-14-12-10-8-6-4-2;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-12H/b;12-11-
InChIKeyQSWUEESNXZPTLI-LATCQUSVSA-N
MW570.81 g/mol
LogP10.66
Rot. Bonds18

About 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene

2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene (PubChem CID 174298718) has the molecular formula C38H50O4 and a molecular weight of 570.81 g/mol. Its IUPAC name is 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene.

Molecular Properties

Compound Name2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene
PubChem CID174298718
Molecular FormulaC38H50O4
Molecular Weight570.81 g/mol
Exact Mass570.37
IUPAC Name2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene
SMILESC(=C\c1ccccc1)\c1ccccc1.CCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)O
InChIInChI=1S/C24H38O4.C14H12/c1-3-5-7-9-11-13-16-20-17-15-18-21(23(25)26)22(20)24(27)28-19-14-12-10-8-6-4-2;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-12H/b;12-11-
InChIKeyQSWUEESNXZPTLI-LATCQUSVSA-N
XLogP10.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
CID 174502167
2-octoxycarbonyl-3-octylbenzoic acid;pyrene
CID 174648073
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate
CID 175761932
3-octoxycarbonylphthalic acid
CID 141109904
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743

Frequently Asked Questions

What is the IUPAC name of 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene?
The IUPAC name of 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene (CID 174298718) is 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene.
What is the SMILES notation for 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene?
The canonical SMILES for 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene is C(=C\c1ccccc1)\c1ccccc1.CCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)O.
What is the InChIKey of 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene?
The InChIKey is QSWUEESNXZPTLI-LATCQUSVSA-N. The full InChI is InChI=1S/C24H38O4.C14H12/c1-3-5-7-9-11-13-16-20-17-15-18-21(23(25)26)22(20)24(27)28-19-14-12-10-8-6-4-2;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-12H/b;12-11-.
What are the key properties of 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene?
2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene has a molecular weight of 570.81 g/mol, XLogP of 10.66, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene is sourced from PubChem (CID 174298718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).