2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid

C20H30O4 — CID 169192198

IUPAC2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C)CC/C=C\CCC(=O)OC(C(=C)C)C1
InChIInChI=1S/C20H30O4/c1-14(2)18-13-17(16(4)20(22)23)12-11-15(3)9-7-5-6-8-10-19(21)24-18/h5-6,15,17-18H,1,4,7-13H2,2-3H3,(H,22,23)/b6-5-
InChIKeyCPWYOUDTGBFIGR-WAYWQWQTSA-N
MW334.46 g/mol
LogP4.67
Rot. Bonds3

About 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid

2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid (PubChem CID 169192198) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid
PubChem CID169192198
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C)CC/C=C\CCC(=O)OC(C(=C)C)C1
InChIInChI=1S/C20H30O4/c1-14(2)18-13-17(16(4)20(22)23)12-11-15(3)9-7-5-6-8-10-19(21)24-18/h5-6,15,17-18H,1,4,7-13H2,2-3H3,(H,22,23)/b6-5-
InChIKeyCPWYOUDTGBFIGR-WAYWQWQTSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-prop-1-en-2-yloxolan-2-one
CID 12914394
2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid
CID 69265737
(2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 14140810
2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
CID 162952903
isocyanic acid;1-methyl-4-prop-1-en-2-ylcyclohexane
CID 87750066
2-[(2S,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 146682542
2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14706940
methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
CID 139120573
2-(7-hydroxy-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
CID 163036958
2-methyl-3-(7-oxooxepan-2-yl)but-2-enoic acid
CID 66614107
2-[(1S,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
CID 26121421
2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid
CID 139540688

Frequently Asked Questions

What is the IUPAC name of 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid?
The IUPAC name of 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid (CID 169192198) is 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid is C=C(C(=O)O)C1CCC(C)CC/C=C\CCC(=O)OC(C(=C)C)C1.
What is the InChIKey of 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid?
The InChIKey is CPWYOUDTGBFIGR-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H30O4/c1-14(2)18-13-17(16(4)20(22)23)12-11-15(3)9-7-5-6-8-10-19(21)24-18/h5-6,15,17-18H,1,4,7-13H2,2-3H3,(H,22,23)/b6-5-.
What are the key properties of 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid?
2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid is sourced from PubChem (CID 169192198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).