(4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid

C32H46O6 — CID 139783012

IUPAC(4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCCCCCCCCCCCCC1(CCCCCc2ccc3ccccc3c2)O[C@@H](C(=O)O)[C@H](C(=O)O)O1
InChIInChI=1S/C32H46O6/c1-2-3-4-5-6-7-8-9-10-15-22-32(37-28(30(33)34)29(38-32)31(35)36)23-16-11-12-17-25-20-21-26-18-13-14-19-27(26)24-25/h13-14,18-21,24,28-29H,2-12,15-17,22-23H2,1H3,(H,33,34)(H,35,36)/t28-,29-/m1/s1
InChIKeyJIGXRKROBKEZNF-FQLXRVMXSA-N
MW526.71 g/mol
LogP7.90
Rot. Bonds19

About (4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid

(4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 139783012) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is (4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID139783012
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name(4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCCCCCCCCCCCCC1(CCCCCc2ccc3ccccc3c2)O[C@@H](C(=O)O)[C@H](C(=O)O)O1
InChIInChI=1S/C32H46O6/c1-2-3-4-5-6-7-8-9-10-15-22-32(37-28(30(33)34)29(38-32)31(35)36)23-16-11-12-17-25-20-21-26-18-13-14-19-27(26)24-25/h13-14,18-21,24,28-29H,2-12,15-17,22-23H2,1H3,(H,33,34)(H,35,36)/t28-,29-/m1/s1
InChIKeyJIGXRKROBKEZNF-FQLXRVMXSA-N
XLogP7.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 142191207
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CID 23131226
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2-[(E)-docos-6-enyl]naphthalene
CID 101307769
2-[(E)-dodec-5-enyl]naphthalene
CID 101304407
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379
2-pentylnaphthalene;prop-1-ene
CID 173098363
2-[(E)-docos-17-enyl]naphthalene
CID 101307791
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
10-naphthalen-2-yldecanoic acid
CID 21478009
2-[(E)-hexadec-3-enyl]naphthalene
CID 101307554
2-butyltetracene
CID 177478805

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of (4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid (CID 139783012) is (4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for (4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for (4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid is CCCCCCCCCCCCC1(CCCCCc2ccc3ccccc3c2)O[C@@H](C(=O)O)[C@H](C(=O)O)O1.
What is the InChIKey of (4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is JIGXRKROBKEZNF-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H46O6/c1-2-3-4-5-6-7-8-9-10-15-22-32(37-28(30(33)34)29(38-32)31(35)36)23-16-11-12-17-25-20-21-26-18-13-14-19-27(26)24-25/h13-14,18-21,24,28-29H,2-12,15-17,22-23H2,1H3,(H,33,34)(H,35,36)/t28-,29-/m1/s1.
What are the key properties of (4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid?
(4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 526.71 g/mol, XLogP of 7.90, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 139783012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).