[[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol

C29H51NO2 — CID 142863270

IUPAC[[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol
SMILESC=C/C=C/C1=C(C)CC(NCO)CC1C.C=C=CC1=C(C)CC(O)CC1(C)C.CC.CC
InChIInChI=1S/C13H21NO.C12H18O.2C2H6/c1-4-5-6-13-10(2)7-12(14-9-15)8-11(13)3;1-5-6-11-9(2)7-10(13)8-12(11,3)4;2*1-2/h4-6,10,12,14-15H,1,7-9H2,2-3H3;6,10,13H,1,7-8H2,2-4H3;2*1-2H3/b6-5+;;;
InChIKeyKDQIAZLDENCYFQ-FWMLTEASSA-N
MW445.73 g/mol
LogP7.26
Rot. Bonds5

About [[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol

[[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol (PubChem CID 142863270) has the molecular formula C29H51NO2 and a molecular weight of 445.73 g/mol. Its IUPAC name is [[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name[[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol
PubChem CID142863270
Molecular FormulaC29H51NO2
Molecular Weight445.73 g/mol
Exact Mass445.39
IUPAC Name[[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol
SMILESC=C/C=C/C1=C(C)CC(NCO)CC1C.C=C=CC1=C(C)CC(O)CC1(C)C.CC.CC
InChIInChI=1S/C13H21NO.C12H18O.2C2H6/c1-4-5-6-13-10(2)7-12(14-9-15)8-11(13)3;1-5-6-11-9(2)7-10(13)8-12(11,3)4;2*1-2/h4-6,10,12,14-15H,1,7-9H2,2-3H3;6,10,13H,1,7-8H2,2-4H3;2*1-2H3/b6-5+;;;
InChIKeyKDQIAZLDENCYFQ-FWMLTEASSA-N
XLogP7.26
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol?
The IUPAC name of [[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol (CID 142863270) is [[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol.
What is the SMILES notation for [[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol?
The canonical SMILES for [[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol is C=C/C=C/C1=C(C)CC(NCO)CC1C.C=C=CC1=C(C)CC(O)CC1(C)C.CC.CC.
What is the InChIKey of [[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol?
The InChIKey is KDQIAZLDENCYFQ-FWMLTEASSA-N. The full InChI is InChI=1S/C13H21NO.C12H18O.2C2H6/c1-4-5-6-13-10(2)7-12(14-9-15)8-11(13)3;1-5-6-11-9(2)7-10(13)8-12(11,3)4;2*1-2/h4-6,10,12,14-15H,1,7-9H2,2-3H3;6,10,13H,1,7-8H2,2-4H3;2*1-2H3/b6-5+;;;.
What are the key properties of [[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol?
[[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol has a molecular weight of 445.73 g/mol, XLogP of 7.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(1E)-buta-1,3-dienyl]-3,5-dimethylcyclohex-3-en-1-yl]amino]methanol;ethane;3,5,5-trimethyl-4-propa-1,2-dienylcyclohex-3-en-1-ol is sourced from PubChem (CID 142863270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).