(E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine

C28H51N — CID 126672720

IUPAC(E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine
SMILESCCC(C=CCCC(C)C)CCCC1/C=C\CCCCC(/C(C)=C(\C)N)CCC1
InChIInChI=1S/C28H51N/c1-6-26(16-12-11-15-23(2)3)18-13-19-27-17-9-7-8-10-21-28(22-14-20-27)24(4)25(5)29/h9,12,16-17,23,26-28H,6-8,10-11,13-15,18-22,29H2,1-5H3/b16-12?,17-9-,25-24+
InChIKeyOGIIHAUDMXNDNR-MZYNGMJXSA-N
MW401.72 g/mol
LogP8.96
Rot. Bonds10

About (E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine

(E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine (PubChem CID 126672720) has the molecular formula C28H51N and a molecular weight of 401.72 g/mol. Its IUPAC name is (E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine.

Molecular Properties

Compound Name(E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine
PubChem CID126672720
Molecular FormulaC28H51N
Molecular Weight401.72 g/mol
Exact Mass401.40
IUPAC Name(E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine
SMILESCCC(C=CCCC(C)C)CCCC1/C=C\CCCCC(/C(C)=C(\C)N)CCC1
InChIInChI=1S/C28H51N/c1-6-26(16-12-11-15-23(2)3)18-13-19-27-17-9-7-8-10-21-28(22-14-20-27)24(4)25(5)29/h9,12,16-17,23,26-28H,6-8,10-11,13-15,18-22,29H2,1-5H3/b16-12?,17-9-,25-24+
InChIKeyOGIIHAUDMXNDNR-MZYNGMJXSA-N
XLogP8.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine?
The IUPAC name of (E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine (CID 126672720) is (E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine.
What is the SMILES notation for (E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine?
The canonical SMILES for (E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine is CCC(C=CCCC(C)C)CCCC1/C=C\CCCCC(/C(C)=C(\C)N)CCC1.
What is the InChIKey of (E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine?
The InChIKey is OGIIHAUDMXNDNR-MZYNGMJXSA-N. The full InChI is InChI=1S/C28H51N/c1-6-26(16-12-11-15-23(2)3)18-13-19-27-17-9-7-8-10-21-28(22-14-20-27)24(4)25(5)29/h9,12,16-17,23,26-28H,6-8,10-11,13-15,18-22,29H2,1-5H3/b16-12?,17-9-,25-24+.
What are the key properties of (E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine?
(E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine has a molecular weight of 401.72 g/mol, XLogP of 8.96, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(6Z)-5-(4-ethyl-9-methyldec-5-enyl)cycloundec-6-en-1-yl]but-2-en-2-amine is sourced from PubChem (CID 126672720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).