ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate

C24H42O5 — CID 142558023

IUPACethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate
SMILESC=C.CC.CC1CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
InChIInChI=1S/C20H32O5.C2H6.C2H4/c1-11-9-15(25-16(23)10-21)19(4)12(2)5-7-20(13(3)17(11)24)8-6-14(22)18(19)20;2*1-2/h11-13,15,17-18,21,24H,5-10H2,1-4H3;1-2H3;1-2H2
InChIKeyUILDSDXQBDGSEO-UHFFFAOYSA-N
MW410.60 g/mol
LogP4.16
Rot. Bonds2

About ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate

ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate (PubChem CID 142558023) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate.

Molecular Properties

Compound Nameethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate
PubChem CID142558023
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Nameethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate
SMILESC=C.CC.CC1CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
InChIInChI=1S/C20H32O5.C2H6.C2H4/c1-11-9-15(25-16(23)10-21)19(4)12(2)5-7-20(13(3)17(11)24)8-6-14(22)18(19)20;2*1-2/h11-13,15,17-18,21,24H,5-10H2,1-4H3;1-2H3;1-2H2
InChIKeyUILDSDXQBDGSEO-UHFFFAOYSA-N
XLogP4.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
[(1R,2S,3R,4R,6S,7S,8S,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 124936064
[(1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate
CID 155207137
[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane
CID 165085624
[(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 158212654
[(1S,2R,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-phosphanyloxyacetate
CID 162090659
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
(1S,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-(3-chloroprop-1-en-2-yloxy)-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one
CID 155207162
[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane
CID 165073994

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate?
The IUPAC name of ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate (CID 142558023) is ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate.
What is the SMILES notation for ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate?
The canonical SMILES for ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate is C=C.CC.CC1CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O.
What is the InChIKey of ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate?
The InChIKey is UILDSDXQBDGSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5.C2H6.C2H4/c1-11-9-15(25-16(23)10-21)19(4)12(2)5-7-20(13(3)17(11)24)8-6-14(22)18(19)20;2*1-2/h11-13,15,17-18,21,24H,5-10H2,1-4H3;1-2H3;1-2H2.
What are the key properties of ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate?
ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate has a molecular weight of 410.60 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate is sourced from PubChem (CID 142558023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).