3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid

C15H26O4 — CID 57100742

IUPAC3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid
SMILESO=C(O)C=CC1CCCCCCCCCCC1(O)O
InChIInChI=1S/C15H26O4/c16-14(17)11-10-13-9-7-5-3-1-2-4-6-8-12-15(13,18)19/h10-11,13,18-19H,1-9,12H2,(H,16,17)
InChIKeyRYKWNLFRCVYSRH-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.84
Rot. Bonds2

About 3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid

3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid (PubChem CID 57100742) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid
PubChem CID57100742
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid
SMILESO=C(O)C=CC1CCCCCCCCCCC1(O)O
InChIInChI=1S/C15H26O4/c16-14(17)11-10-13-9-7-5-3-1-2-4-6-8-12-15(13,18)19/h10-11,13,18-19H,1-9,12H2,(H,16,17)
InChIKeyRYKWNLFRCVYSRH-UHFFFAOYSA-N
XLogP2.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 154493247
(Z)-3-cyclobutylprop-2-enoic acid
CID 97289893
3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 70625187
(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid
CID 67805353
2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid
CID 69406714
(E)-but-2-enedioic acid;cyclopentanecarboxylic acid
CID 172845770
(Z)-3-cyclohexylsulfanylprop-2-enoic acid
CID 67839340
1-cyclopentyloxycyclohexane-1-carboxylic acid
CID 82236545
2-cyclononylcyclononane-1,1-diol
CID 23113232
(E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
CID 101169188
3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid
CID 123518426
(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid
CID 103253236

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid?
The IUPAC name of 3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid (CID 57100742) is 3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid is O=C(O)C=CC1CCCCCCCCCCC1(O)O.
What is the InChIKey of 3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid?
The InChIKey is RYKWNLFRCVYSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c16-14(17)11-10-13-9-7-5-3-1-2-4-6-8-12-15(13,18)19/h10-11,13,18-19H,1-9,12H2,(H,16,17).
What are the key properties of 3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid?
3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid is sourced from PubChem (CID 57100742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).