methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate

C17H28O4 — CID 57239598

IUPACmethyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
SMILESCCCCCC(C)C1(C2(C=CC(=O)OC)CC2)OCCO1
InChIInChI=1S/C17H28O4/c1-4-5-6-7-14(2)17(20-12-13-21-17)16(10-11-16)9-8-15(18)19-3/h8-9,14H,4-7,10-13H2,1-3H3
InChIKeyBTWKPHSZPLEENU-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.46
Rot. Bonds8

About methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate

methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate (PubChem CID 57239598) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
PubChem CID57239598
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
SMILESCCCCCC(C)C1(C2(C=CC(=O)OC)CC2)OCCO1
InChIInChI=1S/C17H28O4/c1-4-5-6-7-14(2)17(20-12-13-21-17)16(10-11-16)9-8-15(18)19-3/h8-9,14H,4-7,10-13H2,1-3H3
InChIKeyBTWKPHSZPLEENU-UHFFFAOYSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E,4S,8R)-10-(1,3-dioxolan-2-yl)-4-ethyl-8-methyldec-2-enoate
CID 24822385
methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate
CID 10444312
(E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 22042295
4-[1-(2-Hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 54513810
Methyl 3-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 57043094
Methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 57047008
Methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 57137664
(1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026913
methyl (E)-3-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 69650387
Methyl 3-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 69650390
methyl (E)-3-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 69650433
Methyl 3-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 69650434

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate?
The IUPAC name of methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate (CID 57239598) is methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate is CCCCCC(C)C1(C2(C=CC(=O)OC)CC2)OCCO1.
What is the InChIKey of methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate?
The InChIKey is BTWKPHSZPLEENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-5-6-7-14(2)17(20-12-13-21-17)16(10-11-16)9-8-15(18)19-3/h8-9,14H,4-7,10-13H2,1-3H3.
What are the key properties of methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate?
methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate is sourced from PubChem (CID 57239598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).