7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid

C19H34O4 — CID 54494320

IUPAC7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid
SMILESCCCCCCOCC[C@@H]1COC[C@@H]1CCCCC=CC(=O)O
InChIInChI=1S/C19H34O4/c1-2-3-4-9-13-22-14-12-18-16-23-15-17(18)10-7-5-6-8-11-19(20)21/h8,11,17-18H,2-7,9-10,12-16H2,1H3,(H,20,21)/t17-,18+/m0/s1
InChIKeyXXZDUXCJBRVQMP-ZWKOTPCHSA-N
MW326.48 g/mol
LogP4.44
Rot. Bonds14

About 7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid

7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid (PubChem CID 54494320) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid.

Molecular Properties

Compound Name7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid
PubChem CID54494320
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid
SMILESCCCCCCOCC[C@@H]1COC[C@@H]1CCCCC=CC(=O)O
InChIInChI=1S/C19H34O4/c1-2-3-4-9-13-22-14-12-18-16-23-15-17(18)10-7-5-6-8-11-19(20)21/h8,11,17-18H,2-7,9-10,12-16H2,1H3,(H,20,21)/t17-,18+/m0/s1
InChIKeyXXZDUXCJBRVQMP-ZWKOTPCHSA-N
XLogP4.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

undec-2-enoic acid
CID 519180
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
7-[(1R,2R)-2-(4-pentoxybutyl)cyclopentyl]hepta-2,4-dienoic acid
CID 88813766
(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid
CID 70478357
(Z)-oct-2-enoic acid
CID 5282713
iron;(E)-oct-2-enoic acid
CID 89456364

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid?
The IUPAC name of 7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid (CID 54494320) is 7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid.
What is the SMILES notation for 7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid?
The canonical SMILES for 7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid is CCCCCCOCC[C@@H]1COC[C@@H]1CCCCC=CC(=O)O.
What is the InChIKey of 7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid?
The InChIKey is XXZDUXCJBRVQMP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H34O4/c1-2-3-4-9-13-22-14-12-18-16-23-15-17(18)10-7-5-6-8-11-19(20)21/h8,11,17-18H,2-7,9-10,12-16H2,1H3,(H,20,21)/t17-,18+/m0/s1.
What are the key properties of 7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid?
7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid has a molecular weight of 326.48 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid is sourced from PubChem (CID 54494320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).