3-methylhepta-3,5-dien-2-ylurea

C9H16N2O — CID 123136968

IUPAC3-methylhepta-3,5-dien-2-ylurea
SMILESCC=CC=C(C)C(C)NC(N)=O
InChIInChI=1S/C9H16N2O/c1-4-5-6-7(2)8(3)11-9(10)12/h4-6,8H,1-3H3,(H3,10,11,12)
InChIKeyLOHFJYFNJDHESF-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.57
Rot. Bonds3

About 3-methylhepta-3,5-dien-2-ylurea

3-methylhepta-3,5-dien-2-ylurea (PubChem CID 123136968) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methylhepta-3,5-dien-2-ylurea.

Molecular Properties

Compound Name3-methylhepta-3,5-dien-2-ylurea
PubChem CID123136968
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-methylhepta-3,5-dien-2-ylurea
SMILESCC=CC=C(C)C(C)NC(N)=O
InChIInChI=1S/C9H16N2O/c1-4-5-6-7(2)8(3)11-9(10)12/h4-6,8H,1-3H3,(H3,10,11,12)
InChIKeyLOHFJYFNJDHESF-UHFFFAOYSA-N
XLogP1.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 286070
(6-Fluoro-3-methylidenehepta-4,6-dien-2-yl)urea
CID 123389312
(3-Fluoro-6-methylidenecyclohexa-2,4-dien-1-yl)urea
CID 123540131
[(2Z)-3-fluoro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]urea
CID 142108318
1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform
CID 167645088
1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea
CID 167658308
N,N'-di(cyclohepta-2,4,6-trien-1-yl)-urea
CID 134104947
1-Buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea
CID 143509226
1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
CID 167645089
Cyclohexa-2,4-dien-1-ylurea
CID 18187419
Cyclohexa-1,5-dien-1-ylmethylurea
CID 18766888
1-ethyl-3-[(E)-4-methylpent-2-enyl]urea
CID 21027114

Frequently Asked Questions

What is the IUPAC name of 3-methylhepta-3,5-dien-2-ylurea?
The IUPAC name of 3-methylhepta-3,5-dien-2-ylurea (CID 123136968) is 3-methylhepta-3,5-dien-2-ylurea.
What is the SMILES notation for 3-methylhepta-3,5-dien-2-ylurea?
The canonical SMILES for 3-methylhepta-3,5-dien-2-ylurea is CC=CC=C(C)C(C)NC(N)=O.
What is the InChIKey of 3-methylhepta-3,5-dien-2-ylurea?
The InChIKey is LOHFJYFNJDHESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-5-6-7(2)8(3)11-9(10)12/h4-6,8H,1-3H3,(H3,10,11,12).
What are the key properties of 3-methylhepta-3,5-dien-2-ylurea?
3-methylhepta-3,5-dien-2-ylurea has a molecular weight of 168.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhepta-3,5-dien-2-ylurea is sourced from PubChem (CID 123136968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).