naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid

C34H46O6 — CID 174817102

IUPACnaphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.Oc1cccc2c(O)cccc12
InChIInChI=1S/C24H38O4.C10H8O2/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-6,11-12H
InChIKeyMUUQKKVPVKGCQA-UHFFFAOYSA-N
MW550.74 g/mol
LogP9.06
Rot. Bonds16

About naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid

naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid (PubChem CID 174817102) has the molecular formula C34H46O6 and a molecular weight of 550.74 g/mol. Its IUPAC name is naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid.

Molecular Properties

Compound Namenaphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
PubChem CID174817102
Molecular FormulaC34H46O6
Molecular Weight550.74 g/mol
Exact Mass550.33
IUPAC Namenaphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.Oc1cccc2c(O)cccc12
InChIInChI=1S/C24H38O4.C10H8O2/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-6,11-12H
InChIKeyMUUQKKVPVKGCQA-UHFFFAOYSA-N
XLogP9.06
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 175315172
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CID 141109904
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3-dodecylphthalic acid
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2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid?
The IUPAC name of naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid (CID 174817102) is naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid.
What is the SMILES notation for naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid?
The canonical SMILES for naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid is CCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.Oc1cccc2c(O)cccc12.
What is the InChIKey of naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid?
The InChIKey is MUUQKKVPVKGCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C10H8O2/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-6,11-12H.
What are the key properties of naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid?
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid has a molecular weight of 550.74 g/mol, XLogP of 9.06, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid is sourced from PubChem (CID 174817102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).