ethane;11-methoxyundec-2-ene;tridecan-1-amine

C27H59NO — CID 142320600

IUPACethane;11-methoxyundec-2-ene;tridecan-1-amine
SMILESCC.CC=CCCCCCCCCOC.CCCCCCCCCCCCCN
InChIInChI=1S/C13H29N.C12H24O.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-3-4-5-6-7-8-9-10-11-12-13-2;1-2/h2-14H2,1H3;3-4H,5-12H2,1-2H3;1-2H3
InChIKeyAXAKDQLTGBHZJW-UHFFFAOYSA-N
MW413.78 g/mol
LogP9.22
Rot. Bonds20

About ethane;11-methoxyundec-2-ene;tridecan-1-amine

ethane;11-methoxyundec-2-ene;tridecan-1-amine (PubChem CID 142320600) has the molecular formula C27H59NO and a molecular weight of 413.78 g/mol. Its IUPAC name is ethane;11-methoxyundec-2-ene;tridecan-1-amine.

Molecular Properties

Compound Nameethane;11-methoxyundec-2-ene;tridecan-1-amine
PubChem CID142320600
Molecular FormulaC27H59NO
Molecular Weight413.78 g/mol
Exact Mass413.46
IUPAC Nameethane;11-methoxyundec-2-ene;tridecan-1-amine
SMILESCC.CC=CCCCCCCCCOC.CCCCCCCCCCCCCN
InChIInChI=1S/C13H29N.C12H24O.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-3-4-5-6-7-8-9-10-11-12-13-2;1-2/h2-14H2,1H3;3-4H,5-12H2,1-2H3;1-2H3
InChIKeyAXAKDQLTGBHZJW-UHFFFAOYSA-N
XLogP9.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.78
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-Octadecenylethanolamine
CID 54452682
(cis-9-Tetradecenyloxy)-1-propanaminium bromide
CID 87671029
Oleyl ethanolamine
CID 87700838
2-Amino oleyl alcohol
CID 129691423
(2-Hydroxyethyl)oleylamine
CID 129722490
Linoleylethanolamine
CID 129834456
(s)-2-Amino-oleyl alcohol
CID 9971087
2-Aminooctadec-9-en-1-ol
CID 75003887
cis-13,14-Epoxy-cis-10-nonadecenyl amine
CID 129726911
cis-13,14-Epoxy-cis-10-nonadecenyl amine hydrochloride
CID 129727028
(2R,9Z,12Z)-2-aminooctadeca-9,12-dien-1-ol
CID 162411426
(3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol
CID 162411586

Frequently Asked Questions

What is the IUPAC name of ethane;11-methoxyundec-2-ene;tridecan-1-amine?
The IUPAC name of ethane;11-methoxyundec-2-ene;tridecan-1-amine (CID 142320600) is ethane;11-methoxyundec-2-ene;tridecan-1-amine.
What is the SMILES notation for ethane;11-methoxyundec-2-ene;tridecan-1-amine?
The canonical SMILES for ethane;11-methoxyundec-2-ene;tridecan-1-amine is CC.CC=CCCCCCCCCOC.CCCCCCCCCCCCCN.
What is the InChIKey of ethane;11-methoxyundec-2-ene;tridecan-1-amine?
The InChIKey is AXAKDQLTGBHZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N.C12H24O.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-3-4-5-6-7-8-9-10-11-12-13-2;1-2/h2-14H2,1H3;3-4H,5-12H2,1-2H3;1-2H3.
What are the key properties of ethane;11-methoxyundec-2-ene;tridecan-1-amine?
ethane;11-methoxyundec-2-ene;tridecan-1-amine has a molecular weight of 413.78 g/mol, XLogP of 9.22, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;11-methoxyundec-2-ene;tridecan-1-amine is sourced from PubChem (CID 142320600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).