(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid

C20H30O4 — CID 70489951

IUPAC(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1COC[C@@H]1/C=C/C(=O)C1CCCCC1
InChIInChI=1S/C20H30O4/c21-19(16-8-5-3-6-9-16)13-12-18-15-24-14-17(18)10-4-1-2-7-11-20(22)23/h1,4,12-13,16-18H,2-3,5-11,14-15H2,(H,22,23)/b4-1-,13-12+/t17-,18-/m0/s1
InChIKeyCDAWNCNWLGUXPZ-KZJQHJLPSA-N
MW334.46 g/mol
LogP4.16
Rot. Bonds9

About (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid

(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid (PubChem CID 70489951) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid
PubChem CID70489951
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1COC[C@@H]1/C=C/C(=O)C1CCCCC1
InChIInChI=1S/C20H30O4/c21-19(16-8-5-3-6-9-16)13-12-18-15-24-14-17(18)10-4-1-2-7-11-20(22)23/h1,4,12-13,16-18H,2-3,5-11,14-15H2,(H,22,23)/b4-1-,13-12+/t17-,18-/m0/s1
InChIKeyCDAWNCNWLGUXPZ-KZJQHJLPSA-N
XLogP4.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.16
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

7-[(3R,4R)-4-(3-cyclohexyl-3-oxoprop-1-enyl)oxolan-3-yl]hept-5-enoic acid
CID 56635555
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid
CID 70399564
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
7-[(3R,4S)-4-(pent-2-enoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 54555946
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 70486962
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70433900
(Z)-7-[(1R,2S)-2-[(E)-8,8,8-trihydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 172859860
(E)-7-[2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 22093416
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 59892273
(Z)-7-(2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 70511264

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid (CID 70489951) is (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1COC[C@@H]1/C=C/C(=O)C1CCCCC1.
What is the InChIKey of (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid?
The InChIKey is CDAWNCNWLGUXPZ-KZJQHJLPSA-N. The full InChI is InChI=1S/C20H30O4/c21-19(16-8-5-3-6-9-16)13-12-18-15-24-14-17(18)10-4-1-2-7-11-20(22)23/h1,4,12-13,16-18H,2-3,5-11,14-15H2,(H,22,23)/b4-1-,13-12+/t17-,18-/m0/s1.
What are the key properties of (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid?
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 70489951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).