(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate

C28H42O2 — CID 138503843

IUPAC(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate
SMILESCCCCCCCCC(C)(CCCCCC)COC(=O)c1cccc2ccccc12
InChIInChI=1S/C28H42O2/c1-4-6-8-10-11-15-22-28(3,21-14-9-7-5-2)23-30-27(29)26-20-16-18-24-17-12-13-19-25(24)26/h12-13,16-20H,4-11,14-15,21-23H2,1-3H3
InChIKeyPLDFWXQDFHBPFG-UHFFFAOYSA-N
MW410.64 g/mol
LogP8.72
Rot. Bonds15

About (2-hexyl-2-methyldecyl) naphthalene-1-carboxylate

(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate (PubChem CID 138503843) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is (2-hexyl-2-methyldecyl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate
PubChem CID138503843
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate
SMILESCCCCCCCCC(C)(CCCCCC)COC(=O)c1cccc2ccccc12
InChIInChI=1S/C28H42O2/c1-4-6-8-10-11-15-22-28(3,21-14-9-7-5-2)23-30-27(29)26-20-16-18-24-17-12-13-19-25(24)26/h12-13,16-20H,4-11,14-15,21-23H2,1-3H3
InChIKeyPLDFWXQDFHBPFG-UHFFFAOYSA-N
XLogP8.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 58.72
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-hexyl-2-methyldecyl) benzoate
CID 138503847
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
(2-methyl-2-octyldodecyl) 4-ethylbenzoate
CID 138503945
CID 87547909
CID 87547909
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
trioctylstannyl naphthalene-1-carboxylate
CID 140558315
octan-2-yl naphthalene-1-carboxylate
CID 152706157
1-naphthalen-1-yldodecan-1-one
CID 3424169
2-methyl-1-naphthalen-1-yldecan-1-one
CID 90112033
1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
CID 6423492
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of (2-hexyl-2-methyldecyl) naphthalene-1-carboxylate?
The IUPAC name of (2-hexyl-2-methyldecyl) naphthalene-1-carboxylate (CID 138503843) is (2-hexyl-2-methyldecyl) naphthalene-1-carboxylate.
What is the SMILES notation for (2-hexyl-2-methyldecyl) naphthalene-1-carboxylate?
The canonical SMILES for (2-hexyl-2-methyldecyl) naphthalene-1-carboxylate is CCCCCCCCC(C)(CCCCCC)COC(=O)c1cccc2ccccc12.
What is the InChIKey of (2-hexyl-2-methyldecyl) naphthalene-1-carboxylate?
The InChIKey is PLDFWXQDFHBPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2/c1-4-6-8-10-11-15-22-28(3,21-14-9-7-5-2)23-30-27(29)26-20-16-18-24-17-12-13-19-25(24)26/h12-13,16-20H,4-11,14-15,21-23H2,1-3H3.
What are the key properties of (2-hexyl-2-methyldecyl) naphthalene-1-carboxylate?
(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate has a molecular weight of 410.64 g/mol, XLogP of 8.72, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexyl-2-methyldecyl) naphthalene-1-carboxylate is sourced from PubChem (CID 138503843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).