propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate

C25H44O5 — CID 101054889

IUPACpropan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate
SMILESC/C=C/C(O)C(C)/C=C/CCC(O)C(C)C(O)C(C)CC/C=C(\C)C(=O)OC(C)C
InChIInChI=1S/C25H44O5/c1-8-12-22(26)18(4)13-9-10-16-23(27)21(7)24(28)19(5)14-11-15-20(6)25(29)30-17(2)3/h8-9,12-13,15,17-19,21-24,26-28H,10-11,14,16H2,1-7H3/b12-8+,13-9+,20-15+
InChIKeyZKUDFEOEUFLFTI-IYMUNYIMSA-N
MW424.62 g/mol
LogP4.57
Rot. Bonds14

About propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate

propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate (PubChem CID 101054889) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate.

Molecular Properties

Compound Namepropan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate
PubChem CID101054889
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Namepropan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate
SMILESC/C=C/C(O)C(C)/C=C/CCC(O)C(C)C(O)C(C)CC/C=C(\C)C(=O)OC(C)C
InChIInChI=1S/C25H44O5/c1-8-12-22(26)18(4)13-9-10-16-23(27)21(7)24(28)19(5)14-11-15-20(6)25(29)30-17(2)3/h8-9,12-13,15,17-19,21-24,26-28H,10-11,14,16H2,1-7H3/b12-8+,13-9+,20-15+
InChIKeyZKUDFEOEUFLFTI-IYMUNYIMSA-N
XLogP4.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one
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[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137633493
[(3aR,4S,7S,9R,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137646184
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 137650208
(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 9848769
[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 11168980

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate?
The IUPAC name of propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate (CID 101054889) is propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate.
What is the SMILES notation for propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate?
The canonical SMILES for propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate is C/C=C/C(O)C(C)/C=C/CCC(O)C(C)C(O)C(C)CC/C=C(\C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate?
The InChIKey is ZKUDFEOEUFLFTI-IYMUNYIMSA-N. The full InChI is InChI=1S/C25H44O5/c1-8-12-22(26)18(4)13-9-10-16-23(27)21(7)24(28)19(5)14-11-15-20(6)25(29)30-17(2)3/h8-9,12-13,15,17-19,21-24,26-28H,10-11,14,16H2,1-7H3/b12-8+,13-9+,20-15+.
What are the key properties of propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate?
propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate has a molecular weight of 424.62 g/mol, XLogP of 4.57, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate is sourced from PubChem (CID 101054889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).