(E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol

C21H36O2 — CID 162914252

IUPAC(E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol
SMILESCC(C)=C[C@@H](C)C/C(C)=C/CC/C(C)=C/CC/C(=C\CO)CO
InChIInChI=1S/C21H36O2/c1-17(2)14-20(5)15-19(4)10-6-8-18(3)9-7-11-21(16-23)12-13-22/h9-10,12,14,20,22-23H,6-8,11,13,15-16H2,1-5H3/b18-9+,19-10+,21-12+/t20-/m1/s1
InChIKeyOIMAKPRCKIKPRX-NMJLTDNMSA-N
MW320.52 g/mol
LogP5.34
Rot. Bonds11

About (E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol

(E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol (PubChem CID 162914252) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name(E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol
PubChem CID162914252
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol
SMILESCC(C)=C[C@@H](C)C/C(C)=C/CC/C(C)=C/CC/C(=C\CO)CO
InChIInChI=1S/C21H36O2/c1-17(2)14-20(5)15-19(4)10-6-8-18(3)9-7-11-21(16-23)12-13-22/h9-10,12,14,20,22-23H,6-8,11,13,15-16H2,1-5H3/b18-9+,19-10+,21-12+/t20-/m1/s1
InChIKeyOIMAKPRCKIKPRX-NMJLTDNMSA-N
XLogP5.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 10236560
(2Z,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 23466450
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol;methoxymethane
CID 23466441
(6Z,10Z,14Z,18Z)-2,23-bis(hydroxymethyl)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene-1,24-diol
CID 25112523
(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
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one
CID 163040386
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid
CID 162907165
9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 564477
(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
CID 162904615
(3R,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol
CID 163039097

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol?
The IUPAC name of (E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol (CID 162914252) is (E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol.
What is the SMILES notation for (E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol?
The canonical SMILES for (E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol is CC(C)=C[C@@H](C)C/C(C)=C/CC/C(C)=C/CC/C(=C\CO)CO.
What is the InChIKey of (E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol?
The InChIKey is OIMAKPRCKIKPRX-NMJLTDNMSA-N. The full InChI is InChI=1S/C21H36O2/c1-17(2)14-20(5)15-19(4)10-6-8-18(3)9-7-11-21(16-23)12-13-22/h9-10,12,14,20,22-23H,6-8,11,13,15-16H2,1-5H3/b18-9+,19-10+,21-12+/t20-/m1/s1.
What are the key properties of (E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol?
(E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol has a molecular weight of 320.52 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol is sourced from PubChem (CID 162914252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).