3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate

C23H34O4 — CID 91724426

IUPAC3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)OCC2CCCC2)c1
InChIInChI=1S/C23H34O4/c1-2-3-4-5-6-7-10-16-26-22(24)20-14-11-15-21(17-20)23(25)27-18-19-12-8-9-13-19/h11,14-15,17,19H,2-10,12-13,16,18H2,1H3
InChIKeyVXVGJGITUUCVTO-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.94
Rot. Bonds12

About 3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate

3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate (PubChem CID 91724426) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
PubChem CID91724426
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)OCC2CCCC2)c1
InChIInChI=1S/C23H34O4/c1-2-3-4-5-6-7-10-16-26-22(24)20-14-11-15-21(17-20)23(25)27-18-19-12-8-9-13-19/h11,14-15,17,19H,2-10,12-13,16,18H2,1H3
InChIKeyVXVGJGITUUCVTO-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478
cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate
CID 159861227
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391

Frequently Asked Questions

What is the IUPAC name of 3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate (CID 91724426) is 3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate is CCCCCCCCCOC(=O)c1cccc(C(=O)OCC2CCCC2)c1.
What is the InChIKey of 3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The InChIKey is VXVGJGITUUCVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-2-3-4-5-6-7-10-16-26-22(24)20-14-11-15-21(17-20)23(25)27-18-19-12-8-9-13-19/h11,14-15,17,19H,2-10,12-13,16,18H2,1H3.
What are the key properties of 3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate?
3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate has a molecular weight of 374.52 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91724426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).