prop-2-enyl cyclododecanecarboxylate

C16H28O2 — CID 139624721

IUPACprop-2-enyl cyclododecanecarboxylate
SMILESC=CCOC(=O)C1CCCCCCCCCCC1
InChIInChI=1S/C16H28O2/c1-2-14-18-16(17)15-12-10-8-6-4-3-5-7-9-11-13-15/h2,15H,1,3-14H2
InChIKeyZTPBLHQXGAFERW-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.64
Rot. Bonds3

About prop-2-enyl cyclododecanecarboxylate

prop-2-enyl cyclododecanecarboxylate (PubChem CID 139624721) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is prop-2-enyl cyclododecanecarboxylate.

Molecular Properties

Compound Nameprop-2-enyl cyclododecanecarboxylate
PubChem CID139624721
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameprop-2-enyl cyclododecanecarboxylate
SMILESC=CCOC(=O)C1CCCCCCCCCCC1
InChIInChI=1S/C16H28O2/c1-2-14-18-16(17)15-12-10-8-6-4-3-5-7-9-11-13-15/h2,15H,1,3-14H2
InChIKeyZTPBLHQXGAFERW-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl) cyclohexane-1,3-dicarboxylate
CID 22715247
2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethyl cyclohexanecarboxylate
CID 70391446
4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952596
3-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952306
prop-2-enyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 69033800
2-oxoethyl cyclobutanecarboxylate
CID 155591676
prop-2-enyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78832432
prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate
CID 68784824
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
(3-ethenoxy-2-hydroxypropyl) cyclohexanecarboxylate
CID 154005875
prop-2-enyl 4-butylcyclohexane-1-carboxylate
CID 139948297
2-methylprop-2-enyl cyclohexanecarboxylate
CID 18622419

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl cyclododecanecarboxylate?
The IUPAC name of prop-2-enyl cyclododecanecarboxylate (CID 139624721) is prop-2-enyl cyclododecanecarboxylate.
What is the SMILES notation for prop-2-enyl cyclododecanecarboxylate?
The canonical SMILES for prop-2-enyl cyclododecanecarboxylate is C=CCOC(=O)C1CCCCCCCCCCC1.
What is the InChIKey of prop-2-enyl cyclododecanecarboxylate?
The InChIKey is ZTPBLHQXGAFERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-14-18-16(17)15-12-10-8-6-4-3-5-7-9-11-13-15/h2,15H,1,3-14H2.
What are the key properties of prop-2-enyl cyclododecanecarboxylate?
prop-2-enyl cyclododecanecarboxylate has a molecular weight of 252.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl cyclododecanecarboxylate is sourced from PubChem (CID 139624721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).