hepta-1,5-dien-4-yl 2-methylprop-2-enoate

C11H16O2 — CID 54100239

IUPAChepta-1,5-dien-4-yl 2-methylprop-2-enoate
SMILESC=CCC(C=CC)OC(=O)C(=C)C
InChIInChI=1S/C11H16O2/c1-5-7-10(8-6-2)13-11(12)9(3)4/h5-6,8,10H,1,3,7H2,2,4H3
InChIKeyNAARNNNBBBTVOE-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.63
Rot. Bonds5

About hepta-1,5-dien-4-yl 2-methylprop-2-enoate

hepta-1,5-dien-4-yl 2-methylprop-2-enoate (PubChem CID 54100239) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is hepta-1,5-dien-4-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehepta-1,5-dien-4-yl 2-methylprop-2-enoate
PubChem CID54100239
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namehepta-1,5-dien-4-yl 2-methylprop-2-enoate
SMILESC=CCC(C=CC)OC(=O)C(=C)C
InChIInChI=1S/C11H16O2/c1-5-7-10(8-6-2)13-11(12)9(3)4/h5-6,8,10H,1,3,7H2,2,4H3
InChIKeyNAARNNNBBBTVOE-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid
CID 174524119
prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate
CID 125476687
7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate
CID 87881722
1-(prop-2-enylamino)prop-2-enyl 2-methylprop-2-enoate
CID 87097761
propan-2-yl 2-methylprop-2-enoate
CID 146421311
but-3-enoic acid;1-hydroxyethyl 2-methylprop-2-enoate
CID 87377367
1-[bis(prop-2-enyl)amino]prop-2-enyl 2-methylprop-2-enoate
CID 87118360
1-[1-(2-methylprop-2-enoyloxy)prop-2-enoxy]prop-2-enyl 2-methylprop-2-enoate
CID 87514623
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986

Frequently Asked Questions

What is the IUPAC name of hepta-1,5-dien-4-yl 2-methylprop-2-enoate?
The IUPAC name of hepta-1,5-dien-4-yl 2-methylprop-2-enoate (CID 54100239) is hepta-1,5-dien-4-yl 2-methylprop-2-enoate.
What is the SMILES notation for hepta-1,5-dien-4-yl 2-methylprop-2-enoate?
The canonical SMILES for hepta-1,5-dien-4-yl 2-methylprop-2-enoate is C=CCC(C=CC)OC(=O)C(=C)C.
What is the InChIKey of hepta-1,5-dien-4-yl 2-methylprop-2-enoate?
The InChIKey is NAARNNNBBBTVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7-10(8-6-2)13-11(12)9(3)4/h5-6,8,10H,1,3,7H2,2,4H3.
What are the key properties of hepta-1,5-dien-4-yl 2-methylprop-2-enoate?
hepta-1,5-dien-4-yl 2-methylprop-2-enoate has a molecular weight of 180.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,5-dien-4-yl 2-methylprop-2-enoate is sourced from PubChem (CID 54100239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).