octan-2-yl naphthalene-1-carboxylate

C19H24O2 — CID 152706157

IUPACoctan-2-yl naphthalene-1-carboxylate
SMILESCCCCCCC(C)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C19H24O2/c1-3-4-5-6-10-15(2)21-19(20)18-14-9-12-16-11-7-8-13-17(16)18/h7-9,11-15H,3-6,10H2,1-2H3
InChIKeyZSPPLNOSYYZAIS-UHFFFAOYSA-N
MW284.40 g/mol
LogP5.36
Rot. Bonds7

About octan-2-yl naphthalene-1-carboxylate

octan-2-yl naphthalene-1-carboxylate (PubChem CID 152706157) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is octan-2-yl naphthalene-1-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl naphthalene-1-carboxylate
PubChem CID152706157
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Nameoctan-2-yl naphthalene-1-carboxylate
SMILESCCCCCCC(C)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C19H24O2/c1-3-4-5-6-10-15(2)21-19(20)18-14-9-12-16-11-7-8-13-17(16)18/h7-9,11-15H,3-6,10H2,1-2H3
InChIKeyZSPPLNOSYYZAIS-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-naphthalen-1-yldecan-1-one
CID 90112033
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
CID 87547909
CID 87547909
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789

Frequently Asked Questions

What is the IUPAC name of octan-2-yl naphthalene-1-carboxylate?
The IUPAC name of octan-2-yl naphthalene-1-carboxylate (CID 152706157) is octan-2-yl naphthalene-1-carboxylate.
What is the SMILES notation for octan-2-yl naphthalene-1-carboxylate?
The canonical SMILES for octan-2-yl naphthalene-1-carboxylate is CCCCCCC(C)OC(=O)c1cccc2ccccc12.
What is the InChIKey of octan-2-yl naphthalene-1-carboxylate?
The InChIKey is ZSPPLNOSYYZAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-3-4-5-6-10-15(2)21-19(20)18-14-9-12-16-11-7-8-13-17(16)18/h7-9,11-15H,3-6,10H2,1-2H3.
What are the key properties of octan-2-yl naphthalene-1-carboxylate?
octan-2-yl naphthalene-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl naphthalene-1-carboxylate is sourced from PubChem (CID 152706157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).