methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate

C26H42O4 — CID 11293015

IUPACmethyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\CCC=C(C)C)COC1CCCCO1
InChIInChI=1S/C26H42O4/c1-21(2)11-8-15-24(20-30-26-17-6-7-18-29-26)16-10-13-22(3)12-9-14-23(4)19-25(27)28-5/h11-12,16,19,26H,6-10,13-15,17-18,20H2,1-5H3/b22-12+,23-19+,24-16+
InChIKeyJNHMYLNJHZQECK-FCFBBCFRSA-N
MW418.62 g/mol
LogP6.83
Rot. Bonds13

About methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate

methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate (PubChem CID 11293015) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate
PubChem CID11293015
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namemethyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\CCC=C(C)C)COC1CCCCO1
InChIInChI=1S/C26H42O4/c1-21(2)11-8-15-24(20-30-26-17-6-7-18-29-26)16-10-13-22(3)12-9-14-23(4)19-25(27)28-5/h11-12,16,19,26H,6-10,13-15,17-18,20H2,1-5H3/b22-12+,23-19+,24-16+
InChIKeyJNHMYLNJHZQECK-FCFBBCFRSA-N
XLogP6.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611225
(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611940
all-trans-Farnesol Tetrahydropyranyl Ether
CID 10638386
2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]tetrahydropyran
CID 10861694
Aspergilsmin F
CID 156581971
Aspergilsmin G
CID 156581972
methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
CID 11081459
ethyl (Z)-8-(oxan-2-yloxy)-2-(trimethylsilylmethyl)oct-2-enoate
CID 13773629
ethyl (4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 14214227
Farnesol tetrahydropyranyl ether
CID 54481143
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
tetrahydro-2-[[(2Z,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]oxy]-2H-pyran
CID 70394574

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate?
The IUPAC name of methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate (CID 11293015) is methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate.
What is the SMILES notation for methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate?
The canonical SMILES for methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate is COC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\CCC=C(C)C)COC1CCCCO1.
What is the InChIKey of methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate?
The InChIKey is JNHMYLNJHZQECK-FCFBBCFRSA-N. The full InChI is InChI=1S/C26H42O4/c1-21(2)11-8-15-24(20-30-26-17-6-7-18-29-26)16-10-13-22(3)12-9-14-23(4)19-25(27)28-5/h11-12,16,19,26H,6-10,13-15,17-18,20H2,1-5H3/b22-12+,23-19+,24-16+.
What are the key properties of methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate?
methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate has a molecular weight of 418.62 g/mol, XLogP of 6.83, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E,10E)-3,7,15-trimethyl-11-(oxan-2-yloxymethyl)hexadeca-2,6,10,14-tetraenoate is sourced from PubChem (CID 11293015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).