2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane

C16H29NO2 — CID 143971268

IUPAC2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane
SMILESC=C/C=C\C=C\CN(C)CC(=O)O.CCCC(C)C
InChIInChI=1S/C10H15NO2.C6H14/c1-3-4-5-6-7-8-11(2)9-10(12)13;1-4-5-6(2)3/h3-7H,1,8-9H2,2H3,(H,12,13);6H,4-5H2,1-3H3/b5-4-,7-6+;
InChIKeyLKSMWFDWUXIPPK-YLKXMWBMSA-N
MW267.41 g/mol
LogP3.74
Rot. Bonds8

About 2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane

2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane (PubChem CID 143971268) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane.

Molecular Properties

Compound Name2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane
PubChem CID143971268
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane
SMILESC=C/C=C\C=C\CN(C)CC(=O)O.CCCC(C)C
InChIInChI=1S/C10H15NO2.C6H14/c1-3-4-5-6-7-8-11(2)9-10(12)13;1-4-5-6(2)3/h3-7H,1,8-9H2,2H3,(H,12,13);6H,4-5H2,1-3H3/b5-4-,7-6+;
InChIKeyLKSMWFDWUXIPPK-YLKXMWBMSA-N
XLogP3.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[methyl-[(2Z)-penta-2,4-dienyl]amino]acetate
CID 134927445
butanoic acid;2-methylpentane
CID 87252946
(3E,5E,7E,9E)-dodeca-3,5,7,9,11-pentaenoic acid
CID 5312395
(3Z,5Z,7Z,9Z)-dodeca-3,5,7,9,11-pentaenoic acid
CID 131839742
2-[[(2R)-2,5-dihydroxyheptyl]-methylamino]acetic acid
CID 175832916
2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276789
2-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275630
(3Z,5Z)-10-methylundeca-1,3,5-triene
CID 172592862
2-[methyl-[2-(3-methylbutoxy)ethyl]amino]acetic acid
CID 61484389
2-[3,7-dimethyloctyl(methyl)amino]acetic acid
CID 169208781
2-[(2-hydroxy-3-propan-2-yloxypropyl)-methylamino]acetic acid
CID 63989472
2-[3-methylbutyl(propyl)amino]acetic acid
CID 61008977

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane?
The IUPAC name of 2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane (CID 143971268) is 2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane.
What is the SMILES notation for 2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane?
The canonical SMILES for 2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane is C=C/C=C\C=C\CN(C)CC(=O)O.CCCC(C)C.
What is the InChIKey of 2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane?
The InChIKey is LKSMWFDWUXIPPK-YLKXMWBMSA-N. The full InChI is InChI=1S/C10H15NO2.C6H14/c1-3-4-5-6-7-8-11(2)9-10(12)13;1-4-5-6(2)3/h3-7H,1,8-9H2,2H3,(H,12,13);6H,4-5H2,1-3H3/b5-4-,7-6+;.
What are the key properties of 2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane?
2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane has a molecular weight of 267.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4Z)-hepta-2,4,6-trienyl]-methylamino]acetic acid;2-methylpentane is sourced from PubChem (CID 143971268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).