bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one

C17H28N2O5 — CID 175928809

IUPACbis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=CCNC(=O)O.C=CCNC(=O)O.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.2C4H7NO2/c1-7-4-8(10)6-9(2,3)5-7;2*1-2-3-5-4(6)7/h4H,5-6H2,1-3H3;2*2,5H,1,3H2,(H,6,7)
InChIKeyZJSXASCRHHHZQE-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.20
Rot. Bonds4

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

bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 175928809) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namebis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID175928809
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namebis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=CCNC(=O)O.C=CCNC(=O)O.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.2C4H7NO2/c1-7-4-8(10)6-9(2,3)5-7;2*1-2-3-5-4(6)7/h4H,5-6H2,1-3H3;2*2,5H,1,3H2,(H,6,7)
InChIKeyZJSXASCRHHHZQE-UHFFFAOYSA-N
XLogP3.20
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 160570493
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
CID 175534029
sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
CID 70498993
2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 158674312
cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 146255597
methanethiol;prop-2-enylcarbamic acid
CID 175464551
prop-2-enylcarbamic acid;hydrate
CID 173458484
benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 158284461
2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one
CID 66912547

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one (CID 175928809) is bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one is C=CCNC(=O)O.C=CCNC(=O)O.CC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is ZJSXASCRHHHZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.2C4H7NO2/c1-7-4-8(10)6-9(2,3)5-7;2*1-2-3-5-4(6)7/h4H,5-6H2,1-3H3;2*2,5H,1,3H2,(H,6,7).
What are the key properties of bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one?
bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 340.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 175928809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).