3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate

C18H24O5 — CID 46919541

IUPAC3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate
SMILESC=CCC[C@H](C)OC(=O)CC(=O)O[C@@H]1C=C(/C=C\C)C(=O)CC1
InChIInChI=1S/C18H24O5/c1-4-6-8-13(3)22-17(20)12-18(21)23-15-9-10-16(19)14(11-15)7-5-2/h4-5,7,11,13,15H,1,6,8-10,12H2,2-3H3/b7-5-/t13-,15-/m0/s1
InChIKeyOQHNCJLKWRZQCZ-FRGQNTEPSA-N
MW320.39 g/mol
LogP3.05
Rot. Bonds8

About 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate

3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate (PubChem CID 46919541) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate.

Molecular Properties

Compound Name3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate
PubChem CID46919541
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate
SMILESC=CCC[C@H](C)OC(=O)CC(=O)O[C@@H]1C=C(/C=C\C)C(=O)CC1
InChIInChI=1S/C18H24O5/c1-4-6-8-13(3)22-17(20)12-18(21)23-15-9-10-16(19)14(11-15)7-5-2/h4-5,7,11,13,15H,1,6,8-10,12H2,2-3H3/b7-5-/t13-,15-/m0/s1
InChIKeyOQHNCJLKWRZQCZ-FRGQNTEPSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Crotonyloxymethyl-2-cyclohexenone
CID 6439061
[(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 163043932
2-Butenoic acid,(6-oxo-1-cyclohexen-1-yl)methyl ester
CID 129222
Ethyl 6-(acetyloxy)cyclohex-1-ene-1-carboxylate
CID 13929854
methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate
CID 70584921
(1S,7S,10Z)-7-methyl-2,6-dioxabicyclo[10.3.1]hexadeca-10,12(16)-diene-3,5,13-trione
CID 46919542
Ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate
CID 71427754
Ethyl 2-ethylidene-3-oxohept-6-enoate
CID 71427757
7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate
CID 71528001
methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate
CID 132819220
methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate
CID 135066989
ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate
CID 138985037

Frequently Asked Questions

What is the IUPAC name of 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate?
The IUPAC name of 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate (CID 46919541) is 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate.
What is the SMILES notation for 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate?
The canonical SMILES for 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate is C=CCC[C@H](C)OC(=O)CC(=O)O[C@@H]1C=C(/C=C\C)C(=O)CC1.
What is the InChIKey of 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate?
The InChIKey is OQHNCJLKWRZQCZ-FRGQNTEPSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-6-8-13(3)22-17(20)12-18(21)23-15-9-10-16(19)14(11-15)7-5-2/h4-5,7,11,13,15H,1,6,8-10,12H2,2-3H3/b7-5-/t13-,15-/m0/s1.
What are the key properties of 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate?
3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate has a molecular weight of 320.39 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2S)-hex-5-en-2-yl] 1-O-[(1S)-4-oxo-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl] propanedioate is sourced from PubChem (CID 46919541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).