(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C23H41NO5 — CID 143996677

IUPAC(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)O.COC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O.C7H13NO4/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17-5;1-7(2,3)12-6(11)8-4-5(9)10/h8,10,12H,6-7,9,11,13H2,1-5H3;4H2,1-3H3,(H,8,11)(H,9,10)/b15-10+,16-12+;
InChIKeyXABNGKIIGPXCKN-AIQSYYGVSA-N
MW411.58 g/mol
LogP5.65
Rot. Bonds10

About (2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 143996677) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is (2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID143996677
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Name(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)O.COC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O.C7H13NO4/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17-5;1-7(2,3)12-6(11)8-4-5(9)10/h8,10,12H,6-7,9,11,13H2,1-5H3;4H2,1-3H3,(H,8,11)(H,9,10)/b15-10+,16-12+;
InChIKeyXABNGKIIGPXCKN-AIQSYYGVSA-N
XLogP5.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
methoxy(methyl)azanide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 131738289
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane
CID 143996644
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid
CID 12648855
7,11-dimethyl-3-oxododeca-6,10-dienoic acid
CID 71333058
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
CID 123204068
2-[[(6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienoyl]amino]acetic acid
CID 21298048
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(2E)-1-(2-methoxypropan-2-yloxy)-3,7-dimethylocta-2,6-diene
CID 10082427

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 143996677) is (2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NCC(=O)O.COC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is XABNGKIIGPXCKN-AIQSYYGVSA-N. The full InChI is InChI=1S/C16H28O.C7H13NO4/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17-5;1-7(2,3)12-6(11)8-4-5(9)10/h8,10,12H,6-7,9,11,13H2,1-5H3;4H2,1-3H3,(H,8,11)(H,9,10)/b15-10+,16-12+;.
What are the key properties of (2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 411.58 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 143996677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).