[2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol

C18H25NO — CID 134288087

IUPAC[2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol
SMILESC=C(/C=C\C(N)=C/C)/C(C)=C(\C)C1=C(CO)CCC=C1
InChIInChI=1S/C18H25NO/c1-5-17(19)11-10-13(2)14(3)15(4)18-9-7-6-8-16(18)12-20/h5,7,9-11,20H,2,6,8,12,19H2,1,3-4H3/b11-10-,15-14+,17-5+
InChIKeyDIJBPIFLZQENBN-JTRGKIPGSA-N
MW271.40 g/mol
LogP3.94
Rot. Bonds5

About [2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol

[2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol (PubChem CID 134288087) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is [2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

Compound Name[2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol
PubChem CID134288087
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name[2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol
SMILESC=C(/C=C\C(N)=C/C)/C(C)=C(\C)C1=C(CO)CCC=C1
InChIInChI=1S/C18H25NO/c1-5-17(19)11-10-13(2)14(3)15(4)18-9-7-6-8-16(18)12-20/h5,7,9-11,20H,2,6,8,12,19H2,1,3-4H3/b11-10-,15-14+,17-5+
InChIKeyDIJBPIFLZQENBN-JTRGKIPGSA-N
XLogP3.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol?
The IUPAC name of [2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol (CID 134288087) is [2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol.
What is the SMILES notation for [2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol?
The canonical SMILES for [2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol is C=C(/C=C\C(N)=C/C)/C(C)=C(\C)C1=C(CO)CCC=C1.
What is the InChIKey of [2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol?
The InChIKey is DIJBPIFLZQENBN-JTRGKIPGSA-N. The full InChI is InChI=1S/C18H25NO/c1-5-17(19)11-10-13(2)14(3)15(4)18-9-7-6-8-16(18)12-20/h5,7,9-11,20H,2,6,8,12,19H2,1,3-4H3/b11-10-,15-14+,17-5+.
What are the key properties of [2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol?
[2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 271.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E,5Z,7E)-7-amino-3-methyl-4-methylidenenona-2,5,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 134288087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).