dinaphthalen-1-yl dodecanedioate

C32H34O4 — CID 14512922

IUPACdinaphthalen-1-yl dodecanedioate
SMILESO=C(CCCCCCCCCCC(=O)Oc1cccc2ccccc12)Oc1cccc2ccccc12
InChIInChI=1S/C32H34O4/c33-31(35-29-21-13-17-25-15-9-11-19-27(25)29)23-7-5-3-1-2-4-6-8-24-32(34)36-30-22-14-18-26-16-10-12-20-28(26)30/h9-22H,1-8,23-24H2
InChIKeyXTWUCAQDSLGGRI-UHFFFAOYSA-N
MW482.62 g/mol
LogP8.40
Rot. Bonds13

About dinaphthalen-1-yl dodecanedioate

dinaphthalen-1-yl dodecanedioate (PubChem CID 14512922) has the molecular formula C32H34O4 and a molecular weight of 482.62 g/mol. Its IUPAC name is dinaphthalen-1-yl dodecanedioate.

Molecular Properties

Compound Namedinaphthalen-1-yl dodecanedioate
PubChem CID14512922
Molecular FormulaC32H34O4
Molecular Weight482.62 g/mol
Exact Mass482.25
IUPAC Namedinaphthalen-1-yl dodecanedioate
SMILESO=C(CCCCCCCCCCC(=O)Oc1cccc2ccccc12)Oc1cccc2ccccc12
InChIInChI=1S/C32H34O4/c33-31(35-29-21-13-17-25-15-9-11-19-27(25)29)23-7-5-3-1-2-4-6-8-24-32(34)36-30-22-14-18-26-16-10-12-20-28(26)30/h9-22H,1-8,23-24H2
InChIKeyXTWUCAQDSLGGRI-UHFFFAOYSA-N
XLogP8.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate
CID 175099618
5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate
CID 158120739
naphthalen-1-yl 2-chloroacetate
CID 588968
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
naphthalen-1-yl 2-methoxyacetate
CID 19894343
naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 24881381
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342

Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-yl dodecanedioate?
The IUPAC name of dinaphthalen-1-yl dodecanedioate (CID 14512922) is dinaphthalen-1-yl dodecanedioate.
What is the SMILES notation for dinaphthalen-1-yl dodecanedioate?
The canonical SMILES for dinaphthalen-1-yl dodecanedioate is O=C(CCCCCCCCCCC(=O)Oc1cccc2ccccc12)Oc1cccc2ccccc12.
What is the InChIKey of dinaphthalen-1-yl dodecanedioate?
The InChIKey is XTWUCAQDSLGGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O4/c33-31(35-29-21-13-17-25-15-9-11-19-27(25)29)23-7-5-3-1-2-4-6-8-24-32(34)36-30-22-14-18-26-16-10-12-20-28(26)30/h9-22H,1-8,23-24H2.
What are the key properties of dinaphthalen-1-yl dodecanedioate?
dinaphthalen-1-yl dodecanedioate has a molecular weight of 482.62 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-yl dodecanedioate is sourced from PubChem (CID 14512922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).