(2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid

C20H32O4 — CID 139591218

IUPAC(2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid
SMILESC/C(=C\CC/C(C)=C/C(=O)O)C/C=C/[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C20H32O4/c1-15(8-6-9-16(2)14-18(21)22)10-7-12-20(5)13-11-17(24-20)19(3,4)23/h7-8,12,14,17,23H,6,9-11,13H2,1-5H3,(H,21,22)/b12-7+,15-8+,16-14+/t17-,20-/m1/s1
InChIKeyGNUKGZCDYOYXSD-LWVCXRAESA-N
MW336.47 g/mol
LogP4.40
Rot. Bonds8

About (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid

(2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid (PubChem CID 139591218) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid.

Molecular Properties

Compound Name(2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid
PubChem CID139591218
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid
SMILESC/C(=C\CC/C(C)=C/C(=O)O)C/C=C/[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C20H32O4/c1-15(8-6-9-16(2)14-18(21)22)10-7-12-20(5)13-11-17(24-20)19(3,4)23/h7-8,12,14,17,23H,6,9-11,13H2,1-5H3,(H,21,22)/b12-7+,15-8+,16-14+/t17-,20-/m1/s1
InChIKeyGNUKGZCDYOYXSD-LWVCXRAESA-N
XLogP4.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid?
The IUPAC name of (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid (CID 139591218) is (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid.
What is the SMILES notation for (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid?
The canonical SMILES for (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid is C/C(=C\CC/C(C)=C/C(=O)O)C/C=C/[C@]1(C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid?
The InChIKey is GNUKGZCDYOYXSD-LWVCXRAESA-N. The full InChI is InChI=1S/C20H32O4/c1-15(8-6-9-16(2)14-18(21)22)10-7-12-20(5)13-11-17(24-20)19(3,4)23/h7-8,12,14,17,23H,6,9-11,13H2,1-5H3,(H,21,22)/b12-7+,15-8+,16-14+/t17-,20-/m1/s1.
What are the key properties of (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid?
(2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid is sourced from PubChem (CID 139591218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).