(12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one

C27H50O5 — CID 22966964

IUPAC(12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one
SMILESC/C=C(\C)C(C/C=C(/C)CCCC(C)C(OC)C(C)C(=O)C(C)(C)C(CCO)OC)OC
InChIInChI=1S/C27H50O5/c1-11-20(3)23(30-8)16-15-19(2)13-12-14-21(4)25(32-10)22(5)26(29)27(6,7)24(31-9)17-18-28/h11,15,21-25,28H,12-14,16-18H2,1-10H3/b19-15-,20-11+
InChIKeyMLCBJWNNDGVLCW-XZBIXYJGSA-N
MW454.69 g/mol
LogP5.75
Rot. Bonds17

About (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one

(12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one (PubChem CID 22966964) has the molecular formula C27H50O5 and a molecular weight of 454.69 g/mol. Its IUPAC name is (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one.

Molecular Properties

Compound Name(12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one
PubChem CID22966964
Molecular FormulaC27H50O5
Molecular Weight454.69 g/mol
Exact Mass454.37
IUPAC Name(12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one
SMILESC/C=C(\C)C(C/C=C(/C)CCCC(C)C(OC)C(C)C(=O)C(C)(C)C(CCO)OC)OC
InChIInChI=1S/C27H50O5/c1-11-20(3)23(30-8)16-15-19(2)13-12-14-21(4)25(32-10)22(5)26(29)27(6,7)24(31-9)17-18-28/h11,15,21-25,28H,12-14,16-18H2,1-10H3/b19-15-,20-11+
InChIKeyMLCBJWNNDGVLCW-XZBIXYJGSA-N
XLogP5.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate
CID 22966956
(3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 10605556
(13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one
CID 142225311
(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 57063705
(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 71752741
(3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one
CID 57118960
1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 3504418
(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 57041556
(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-6-ethyl-1-hydroxy-4,4,8,12-tetramethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
CID 57224576
(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
CID 91579077
(12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 6010139
7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal
CID 20707021

Frequently Asked Questions

What is the IUPAC name of (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one?
The IUPAC name of (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one (CID 22966964) is (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one.
What is the SMILES notation for (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one?
The canonical SMILES for (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one is C/C=C(\C)C(C/C=C(/C)CCCC(C)C(OC)C(C)C(=O)C(C)(C)C(CCO)OC)OC.
What is the InChIKey of (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one?
The InChIKey is MLCBJWNNDGVLCW-XZBIXYJGSA-N. The full InChI is InChI=1S/C27H50O5/c1-11-20(3)23(30-8)16-15-19(2)13-12-14-21(4)25(32-10)22(5)26(29)27(6,7)24(31-9)17-18-28/h11,15,21-25,28H,12-14,16-18H2,1-10H3/b19-15-,20-11+.
What are the key properties of (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one?
(12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one has a molecular weight of 454.69 g/mol, XLogP of 5.75, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one is sourced from PubChem (CID 22966964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).