4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate

C18H24O2 — CID 102096680

IUPAC4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate
SMILESCCC(=O)OC1CC2CC1C1C3CC(C4CC=CC43)C21
InChIInChI=1S/C18H24O2/c1-2-16(19)20-15-7-9-6-14(15)18-13-8-12(17(9)18)10-4-3-5-11(10)13/h3,5,9-15,17-18H,2,4,6-8H2,1H3
InChIKeyWHORGYCPYIWBIP-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.42
Rot. Bonds2

About 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate

4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate (PubChem CID 102096680) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate.

Molecular Properties

Compound Name4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate
PubChem CID102096680
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate
SMILESCCC(=O)OC1CC2CC1C1C3CC(C4CC=CC43)C21
InChIInChI=1S/C18H24O2/c1-2-16(19)20-15-7-9-6-14(15)18-13-8-12(17(9)18)10-4-3-5-11(10)13/h3,5,9-15,17-18H,2,4,6-8H2,1H3
InChIKeyWHORGYCPYIWBIP-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
CID 15712219
[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 98048334
[(1S,2S,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl] acetate
CID 98078056
[(6R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 89153529
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
CID 71001624
8-tricyclo[5.2.1.02,6]dec-3-enyl 2-phenylacetate
CID 69239662
(10,10-dimethyl-8-tricyclo[5.2.1.02,6]dec-3-enyl) propanoate
CID 118976579
[4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate
CID 175420870
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate
CID 152960697
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene
CID 91063776
8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283233

Frequently Asked Questions

What is the IUPAC name of 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate?
The IUPAC name of 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate (CID 102096680) is 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate.
What is the SMILES notation for 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate?
The canonical SMILES for 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate is CCC(=O)OC1CC2CC1C1C3CC(C4CC=CC43)C21.
What is the InChIKey of 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate?
The InChIKey is WHORGYCPYIWBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-16(19)20-15-7-9-6-14(15)18-13-8-12(17(9)18)10-4-3-5-11(10)13/h3,5,9-15,17-18H,2,4,6-8H2,1H3.
What are the key properties of 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate?
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate has a molecular weight of 272.39 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate is sourced from PubChem (CID 102096680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).