1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid

C29H43IO5 — CID 23357103

IUPAC1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc2ccccc2c(I(=O)=O)c1C(=O)O
InChIInChI=1S/C29H43IO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-26-23-24-20-17-18-21-25(24)28(30(33)34)27(26)29(31)32/h17-18,20-21,23H,2-16,19,22H2,1H3,(H,31,32)
InChIKeyZSJFDWVCZSXRGD-UHFFFAOYSA-N
MW598.56 g/mol
LogP9.55
Rot. Bonds20

About 1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid

1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid (PubChem CID 23357103) has the molecular formula C29H43IO5 and a molecular weight of 598.56 g/mol. Its IUPAC name is 1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid
PubChem CID23357103
Molecular FormulaC29H43IO5
Molecular Weight598.56 g/mol
Exact Mass598.22
IUPAC Name1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc2ccccc2c(I(=O)=O)c1C(=O)O
InChIInChI=1S/C29H43IO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-26-23-24-20-17-18-21-25(24)28(30(33)34)27(26)29(31)32/h17-18,20-21,23H,2-16,19,22H2,1H3,(H,31,32)
InChIKeyZSJFDWVCZSXRGD-UHFFFAOYSA-N
XLogP9.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxypyrene-4,5-dicarboxylic acid
CID 175033274
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
CID 21475806
2-octadecoxyterephthalic acid
CID 142668937
1-nonoxyanthracene
CID 86193569
3,4-di(tridecoxy)benzoic acid
CID 66940296
3-pentoxyquinoline-4-carboxylic acid
CID 79593988
4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 177405300
2-pentoxyterephthalic acid
CID 86182031
2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid
CID 139706110
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
2,3-dihydroxy-6-octoxybenzoic acid
CID 69498845

Frequently Asked Questions

What is the IUPAC name of 1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid?
The IUPAC name of 1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid (CID 23357103) is 1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid is CCCCCCCCCCCCCCCCCCOc1cc2ccccc2c(I(=O)=O)c1C(=O)O.
What is the InChIKey of 1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid?
The InChIKey is ZSJFDWVCZSXRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43IO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-26-23-24-20-17-18-21-25(24)28(30(33)34)27(26)29(31)32/h17-18,20-21,23H,2-16,19,22H2,1H3,(H,31,32).
What are the key properties of 1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid?
1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid has a molecular weight of 598.56 g/mol, XLogP of 9.55, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 23357103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).