2-octoxycarbonyl-3-octylbenzoic acid;pyrene

C40H48O4 — CID 174648073

IUPAC2-octoxycarbonyl-3-octylbenzoic acid;pyrene
SMILESCCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C24H38O4.C16H10/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;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-10H
InChIKeyLCFVIPSUTJJGQV-UHFFFAOYSA-N
MW592.82 g/mol
LogP11.39
Rot. Bonds16

About 2-octoxycarbonyl-3-octylbenzoic acid;pyrene

2-octoxycarbonyl-3-octylbenzoic acid;pyrene (PubChem CID 174648073) has the molecular formula C40H48O4 and a molecular weight of 592.82 g/mol. Its IUPAC name is 2-octoxycarbonyl-3-octylbenzoic acid;pyrene.

Molecular Properties

Compound Name2-octoxycarbonyl-3-octylbenzoic acid;pyrene
PubChem CID174648073
Molecular FormulaC40H48O4
Molecular Weight592.82 g/mol
Exact Mass592.36
IUPAC Name2-octoxycarbonyl-3-octylbenzoic acid;pyrene
SMILESCCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C24H38O4.C16H10/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;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-10H
InChIKeyLCFVIPSUTJJGQV-UHFFFAOYSA-N
XLogP11.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
CID 174502167
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2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
3-octoxycarbonylphthalic acid
CID 141109904
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate
CID 174567613
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CID 174950139

Frequently Asked Questions

What is the IUPAC name of 2-octoxycarbonyl-3-octylbenzoic acid;pyrene?
The IUPAC name of 2-octoxycarbonyl-3-octylbenzoic acid;pyrene (CID 174648073) is 2-octoxycarbonyl-3-octylbenzoic acid;pyrene.
What is the SMILES notation for 2-octoxycarbonyl-3-octylbenzoic acid;pyrene?
The canonical SMILES for 2-octoxycarbonyl-3-octylbenzoic acid;pyrene is CCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 2-octoxycarbonyl-3-octylbenzoic acid;pyrene?
The InChIKey is LCFVIPSUTJJGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C16H10/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;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-10H.
What are the key properties of 2-octoxycarbonyl-3-octylbenzoic acid;pyrene?
2-octoxycarbonyl-3-octylbenzoic acid;pyrene has a molecular weight of 592.82 g/mol, XLogP of 11.39, 16 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;pyrene is sourced from PubChem (CID 174648073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).