propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate

C18H30O4 — CID 174503917

IUPACpropanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate
SMILESC=CCC1CCCCC1.C=CCOC(=O)C=C.CCC(=O)O
InChIInChI=1S/C9H16.C6H8O2.C3H6O2/c1-2-6-9-7-4-3-5-8-9;1-3-5-8-6(7)4-2;1-2-3(4)5/h2,9H,1,3-8H2;3-4H,1-2,5H2;2H2,1H3,(H,4,5)
InChIKeySFQNDBIQTFVKII-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.53
Rot. Bonds6

About propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate

propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate (PubChem CID 174503917) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Namepropanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate
PubChem CID174503917
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namepropanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate
SMILESC=CCC1CCCCC1.C=CCOC(=O)C=C.CCC(=O)O
InChIInChI=1S/C9H16.C6H8O2.C3H6O2/c1-2-6-9-7-4-3-5-8-9;1-3-5-8-6(7)4-2;1-2-3(4)5/h2,9H,1,3-8H2;3-4H,1-2,5H2;2H2,1H3,(H,4,5)
InChIKeySFQNDBIQTFVKII-UHFFFAOYSA-N
XLogP4.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methane;prop-2-enyl prop-2-enoate
CID 87568259
ethylcyclooctane;methyl prop-2-enoate
CID 158888004
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CID 67833665
buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
1,4-bis(prop-2-enyl)cyclooctane
CID 175303575
prop-2-enyl (E)-3-cyclopentylprop-2-enoate
CID 11687001
prop-2-enyl N-(cyclohexylmethyl)carbamate
CID 137320456
2-(4-prop-2-enylcyclohexyl)acetic acid
CID 67843737
ethyl 2-(4-prop-2-enylcyclohexyl)acetate
CID 89472943
prop-2-enyl cyclododecanecarboxylate
CID 139624721
4-prop-2-enylcyclohexane-1-carboxylic acid;hydrochloride
CID 70347715
2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate
CID 87208594

Frequently Asked Questions

What is the IUPAC name of propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate?
The IUPAC name of propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate (CID 174503917) is propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate.
What is the SMILES notation for propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate?
The canonical SMILES for propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate is C=CCC1CCCCC1.C=CCOC(=O)C=C.CCC(=O)O.
What is the InChIKey of propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate?
The InChIKey is SFQNDBIQTFVKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C6H8O2.C3H6O2/c1-2-6-9-7-4-3-5-8-9;1-3-5-8-6(7)4-2;1-2-3(4)5/h2,9H,1,3-8H2;3-4H,1-2,5H2;2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate?
propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate has a molecular weight of 310.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;prop-2-enylcyclohexane;prop-2-enyl prop-2-enoate is sourced from PubChem (CID 174503917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).