ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one

C18H29NO7 — CID 160570493

IUPACethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=CC(=O)O.C=CC(=O)O.CC1=CC(=O)CC(C)(C)C1.CCOC(N)=O
InChIInChI=1S/C9H14O.C3H7NO2.2C3H4O2/c1-7-4-8(10)6-9(2,3)5-7;1-2-6-3(4)5;2*1-2-3(4)5/h4H,5-6H2,1-3H3;2H2,1H3,(H2,4,5);2*2H,1H2,(H,4,5)
InChIKeyRAMGDHDGRVUBKP-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.94
Rot. Bonds3

About ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one

ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 160570493) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Nameethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID160570493
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC Nameethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=CC(=O)O.C=CC(=O)O.CC1=CC(=O)CC(C)(C)C1.CCOC(N)=O
InChIInChI=1S/C9H14O.C3H7NO2.2C3H4O2/c1-7-4-8(10)6-9(2,3)5-7;1-2-6-3(4)5;2*1-2-3(4)5/h4H,5-6H2,1-3H3;2H2,1H3,(H2,4,5);2*2H,1H2,(H,4,5)
InChIKeyRAMGDHDGRVUBKP-UHFFFAOYSA-N
XLogP2.94
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 158674312
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 174580204
bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 175928809
[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 172786274
bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
CID 126674135
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
but-2-ene;ethyl carbamate;prop-2-enoic acid
CID 174836348
azane;ethyl carbamate;prop-2-enoic acid
CID 172762605
azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
CID 175534029
hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 157499044
CID 70522560
CID 70522560

Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one (CID 160570493) is ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one is C=CC(=O)O.C=CC(=O)O.CC1=CC(=O)CC(C)(C)C1.CCOC(N)=O.
What is the InChIKey of ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is RAMGDHDGRVUBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C3H7NO2.2C3H4O2/c1-7-4-8(10)6-9(2,3)5-7;1-2-6-3(4)5;2*1-2-3(4)5/h4H,5-6H2,1-3H3;2H2,1H3,(H2,4,5);2*2H,1H2,(H,4,5).
What are the key properties of ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one?
ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 371.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 160570493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).