2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol

C23H40O2 — CID 24814410

IUPAC2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1CC[C@H](CCO)OC1
InChIInChI=1S/C23H40O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22-14-15-23(16-17-24)25-18-22/h8,10,12,22-24H,5-7,9,11,13-18H2,1-4H3/b20-10+,21-12+/t22-,23+/m0/s1
InChIKeyBMBODUMGIGFJJZ-LXJWGMGSSA-N
MW348.57 g/mol
LogP6.36
Rot. Bonds11

About 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol

2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol (PubChem CID 24814410) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol
PubChem CID24814410
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1CC[C@H](CCO)OC1
InChIInChI=1S/C23H40O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22-14-15-23(16-17-24)25-18-22/h8,10,12,22-24H,5-7,9,11,13-18H2,1-4H3/b20-10+,21-12+/t22-,23+/m0/s1
InChIKeyBMBODUMGIGFJJZ-LXJWGMGSSA-N
XLogP6.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol with MolForge

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Related Compounds

2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enal
CID 12967374
ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate
CID 15346606
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
cyclopropyloxycyclopropane;(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-ol
CID 67789961
3-(4,8-dimethylnona-3,7-dienyl)-4-hydroxyoxolan-2-one
CID 71412265
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 5362831
cyclopropyloxycyclopropane;(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 67790296

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol?
The IUPAC name of 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol (CID 24814410) is 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol?
The canonical SMILES for 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1CC[C@H](CCO)OC1.
What is the InChIKey of 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol?
The InChIKey is BMBODUMGIGFJJZ-LXJWGMGSSA-N. The full InChI is InChI=1S/C23H40O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22-14-15-23(16-17-24)25-18-22/h8,10,12,22-24H,5-7,9,11,13-18H2,1-4H3/b20-10+,21-12+/t22-,23+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol?
2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol has a molecular weight of 348.57 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]ethanol is sourced from PubChem (CID 24814410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).