ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid

C17H28O3 — CID 142437407

IUPACethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESCC.CC/C=C1\CCC23COC(C2)C(C(=O)O)CCC13
InChIInChI=1S/C15H22O3.C2H6/c1-2-3-10-6-7-15-8-13(18-9-15)11(14(16)17)4-5-12(10)15;1-2/h3,11-13H,2,4-9H2,1H3,(H,16,17);1-2H3/b10-3+;
InChIKeyLRYVXEZMIUJPGK-ORVWSRSGSA-N
MW280.41 g/mol
LogP4.03
Rot. Bonds2

About ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid

ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (PubChem CID 142437407) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.

Molecular Properties

Compound Nameethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
PubChem CID142437407
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESCC.CC/C=C1\CCC23COC(C2)C(C(=O)O)CCC13
InChIInChI=1S/C15H22O3.C2H6/c1-2-3-10-6-7-15-8-13(18-9-15)11(14(16)17)4-5-12(10)15;1-2/h3,11-13H,2,4-9H2,1H3,(H,16,17);1-2H3/b10-3+;
InChIKeyLRYVXEZMIUJPGK-ORVWSRSGSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(Phenylmethoxy)-1H-indole-3-ethan-alpha,alpha,beta,beta-d4-ol
CID 21125446
(1S,8R,9R)-8-hydroxy-4-(propan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CID 23928024
Aspterrate
CID 25763647
(3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one
CID 102407899
Eremanthin, methoxy deriv
CID 331094
(5S,8R,9R)-4-Propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid
CID 181882
8-Hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CID 73753386
ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate
CID 71682849
(3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one
CID 134939640
7-(Propan-2-ylidene)octahydro-1H-3,9a-methanocyclopenta[c]oxocine-4-carboperoxoic acid
CID 24883907
Byssocarotin A
CID 170988510
3-(Methoxymethyl)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 3682909

Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The IUPAC name of ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (CID 142437407) is ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.
What is the SMILES notation for ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The canonical SMILES for ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is CC.CC/C=C1\CCC23COC(C2)C(C(=O)O)CCC13.
What is the InChIKey of ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The InChIKey is LRYVXEZMIUJPGK-ORVWSRSGSA-N. The full InChI is InChI=1S/C15H22O3.C2H6/c1-2-3-10-6-7-15-8-13(18-9-15)11(14(16)17)4-5-12(10)15;1-2/h3,11-13H,2,4-9H2,1H3,(H,16,17);1-2H3/b10-3+;.
What are the key properties of ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid has a molecular weight of 280.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is sourced from PubChem (CID 142437407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).