trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

C25H47NO4 — CID 3051755

IUPACtrans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCCCCCCCCCCCCOCCCNC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-19-30-20-15-18-26-22(27)21-16-17-25(4,23(28)29)24(21,2)3/h21H,5-20H2,1-4H3,(H,26,27)(H,28,29)/t21-,25+/m1/s1
InChIKeyQWWQYVSPQDWWTP-BWKNWUBXSA-N
MW425.65 g/mol
LogP5.96
Rot. Bonds17

About trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 3051755) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID3051755
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Nametrans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCCCCCCCCCCCCOCCCNC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-19-30-20-15-18-26-22(27)21-16-17-25(4,23(28)29)24(21,2)3/h21H,5-20H2,1-4H3,(H,26,27)(H,28,29)/t21-,25+/m1/s1
InChIKeyQWWQYVSPQDWWTP-BWKNWUBXSA-N
XLogP5.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 3051755) is trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid is CCCCCCCCCCCCOCCCNC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is QWWQYVSPQDWWTP-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-19-30-20-15-18-26-22(27)21-16-17-25(4,23(28)29)24(21,2)3/h21H,5-20H2,1-4H3,(H,26,27)(H,28,29)/t21-,25+/m1/s1.
What are the key properties of trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 425.65 g/mol, XLogP of 5.96, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 3051755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).