(4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane

C21H41NO2 — CID 143380203

IUPAC(4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane
SMILESC.CC.CC.CC#C/C(O)=C/C(=C\C)CCOC1CCCCC1N
InChIInChI=1S/C16H25NO2.2C2H6.CH4/c1-3-7-14(18)12-13(4-2)10-11-19-16-9-6-5-8-15(16)17;2*1-2;/h4,12,15-16,18H,5-6,8-11,17H2,1-2H3;2*1-2H3;1H4/b13-4-,14-12-;;;
InChIKeyLXMCCNBJAAKUOR-MCEACHKBSA-N
MW339.56 g/mol
LogP5.76
Rot. Bonds5

About (4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane

(4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane (PubChem CID 143380203) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is (4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane.

Molecular Properties

Compound Name(4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane
PubChem CID143380203
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Name(4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane
SMILESC.CC.CC.CC#C/C(O)=C/C(=C\C)CCOC1CCCCC1N
InChIInChI=1S/C16H25NO2.2C2H6.CH4/c1-3-7-14(18)12-13(4-2)10-11-19-16-9-6-5-8-15(16)17;2*1-2;/h4,12,15-16,18H,5-6,8-11,17H2,1-2H3;2*1-2H3;1H4/b13-4-,14-12-;;;
InChIKeyLXMCCNBJAAKUOR-MCEACHKBSA-N
XLogP5.76
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbut-3-enoxy)cycloheptan-1-amine
CID 114473078
3-[(1S,2S)-2-aminocyclopentyl]oxypropanoic acid
CID 157029555
2-butoxycyclohexan-1-amine
CID 43267617
2-(2-ethoxyethoxy)cyclohexan-1-amine
CID 43183919
2-(2-methoxyethoxy)cyclopentan-1-amine
CID 43184183
2-(3,3-dimethylbutoxy)cyclooctan-1-amine
CID 66232018
2-(3-methoxypropoxy)cyclododecan-1-amine
CID 54936156
2-octoxycyclohexan-1-amine
CID 43127889
2-hexoxycyclododecan-1-amine
CID 43127854
2-(2-propoxyethoxy)cycloheptan-1-amine
CID 63685616
2-ethoxycyclopentan-1-amine
CID 16792821
2-(2-propylsulfonylethoxy)cyclohexan-1-amine
CID 106726998

Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane?
The IUPAC name of (4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane (CID 143380203) is (4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane.
What is the SMILES notation for (4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane?
The canonical SMILES for (4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane is C.CC.CC.CC#C/C(O)=C/C(=C\C)CCOC1CCCCC1N.
What is the InChIKey of (4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane?
The InChIKey is LXMCCNBJAAKUOR-MCEACHKBSA-N. The full InChI is InChI=1S/C16H25NO2.2C2H6.CH4/c1-3-7-14(18)12-13(4-2)10-11-19-16-9-6-5-8-15(16)17;2*1-2;/h4,12,15-16,18H,5-6,8-11,17H2,1-2H3;2*1-2H3;1H4/b13-4-,14-12-;;;.
What are the key properties of (4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane?
(4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane has a molecular weight of 339.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-6-[2-(2-aminocyclohexyl)oxyethyl]octa-4,6-dien-2-yn-4-ol;ethane;methane is sourced from PubChem (CID 143380203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).