(3E)-3,7-dimethylocta-1,3,7-triene;urea

C11H20N2O — CID 88775781

IUPAC(3E)-3,7-dimethylocta-1,3,7-triene;urea
SMILESC=C/C(C)=C/CCC(=C)C.NC(N)=O
InChIInChI=1S/C10H16.CH4N2O/c1-5-10(4)8-6-7-9(2)3;2-1(3)4/h5,8H,1-2,6-7H2,3-4H3;(H4,2,3,4)/b10-8+;
InChIKeyQWDGODXUTOMYIN-VRTOBVRTSA-N
MW196.29 g/mol
LogP2.50
Rot. Bonds4

About (3E)-3,7-dimethylocta-1,3,7-triene;urea

(3E)-3,7-dimethylocta-1,3,7-triene;urea (PubChem CID 88775781) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (3E)-3,7-dimethylocta-1,3,7-triene;urea.

Molecular Properties

Compound Name(3E)-3,7-dimethylocta-1,3,7-triene;urea
PubChem CID88775781
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(3E)-3,7-dimethylocta-1,3,7-triene;urea
SMILESC=C/C(C)=C/CCC(=C)C.NC(N)=O
InChIInChI=1S/C10H16.CH4N2O/c1-5-10(4)8-6-7-9(2)3;2-1(3)4/h5,8H,1-2,6-7H2,3-4H3;(H4,2,3,4)/b10-8+;
InChIKeyQWDGODXUTOMYIN-VRTOBVRTSA-N
XLogP2.50
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Ethenylpenta-1,3-diene;urea
CID 21903861
1,5-Bis(ethenyl)-5-methylcyclohexa-1,3-diene;urea
CID 68148758
4-Ethylidenehepta-1,6-diene;urea
CID 87388861
2-Methylocta-1,3-diene-1,1-diamine
CID 141341758
3-Ethenylpenta-1,3-diene;hexa-1,3,5-triene;urea
CID 158151741
3-Ethylhex-2-ene;urea
CID 159029500
Non-2-ene;urea
CID 159895869
Hept-2-ene;urea
CID 160947512
Oct-4-ene;urea
CID 161109021
Isocyanic acid;3,5,5-trimethylhexa-1,3-diene
CID 175281582
4-Ethylhexa-1,3-diene;isocyanic acid
CID 175347314

Frequently Asked Questions

What is the IUPAC name of (3E)-3,7-dimethylocta-1,3,7-triene;urea?
The IUPAC name of (3E)-3,7-dimethylocta-1,3,7-triene;urea (CID 88775781) is (3E)-3,7-dimethylocta-1,3,7-triene;urea.
What is the SMILES notation for (3E)-3,7-dimethylocta-1,3,7-triene;urea?
The canonical SMILES for (3E)-3,7-dimethylocta-1,3,7-triene;urea is C=C/C(C)=C/CCC(=C)C.NC(N)=O.
What is the InChIKey of (3E)-3,7-dimethylocta-1,3,7-triene;urea?
The InChIKey is QWDGODXUTOMYIN-VRTOBVRTSA-N. The full InChI is InChI=1S/C10H16.CH4N2O/c1-5-10(4)8-6-7-9(2)3;2-1(3)4/h5,8H,1-2,6-7H2,3-4H3;(H4,2,3,4)/b10-8+;.
What are the key properties of (3E)-3,7-dimethylocta-1,3,7-triene;urea?
(3E)-3,7-dimethylocta-1,3,7-triene;urea has a molecular weight of 196.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,7-dimethylocta-1,3,7-triene;urea is sourced from PubChem (CID 88775781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).