7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid

C19H32O4 — CID 70399564

IUPAC7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1COC[C@H]1CCOCC1CCCC1
InChIInChI=1S/C19H32O4/c20-19(21)10-4-2-1-3-9-17-14-23-15-18(17)11-12-22-13-16-7-5-6-8-16/h1,3,16-18H,2,4-15H2,(H,20,21)/t17-,18+/m0/s1
InChIKeyQADXXKZRIICVRE-ZWKOTPCHSA-N
MW324.46 g/mol
LogP4.05
Rot. Bonds11

About 7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid

7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid (PubChem CID 70399564) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid
PubChem CID70399564
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1COC[C@H]1CCOCC1CCCC1
InChIInChI=1S/C19H32O4/c20-19(21)10-4-2-1-3-9-17-14-23-15-18(17)11-12-22-13-16-7-5-6-8-16/h1,3,16-18H,2,4-15H2,(H,20,21)/t17-,18+/m0/s1
InChIKeyQADXXKZRIICVRE-ZWKOTPCHSA-N
XLogP4.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70399996
7-[(3R,4S)-4-(pent-2-enoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 54555946
(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 70486962
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70489951
7-[(3R,4R)-4-(3-cyclohexyl-3-oxoprop-1-enyl)oxolan-3-yl]hept-5-enoic acid
CID 56635555
(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
CID 88704163
(Z)-18-cyclohexyloctadec-9-enoic acid
CID 70304704
7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54279303
(E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
CID 166639908
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid
CID 70399758

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of 7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid (CID 70399564) is 7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1COC[C@H]1CCOCC1CCCC1.
What is the InChIKey of 7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid?
The InChIKey is QADXXKZRIICVRE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H32O4/c20-19(21)10-4-2-1-3-9-17-14-23-15-18(17)11-12-22-13-16-7-5-6-8-16/h1,3,16-18H,2,4-15H2,(H,20,21)/t17-,18+/m0/s1.
What are the key properties of 7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid?
7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.05, 11 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-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 70399564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).