(3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide

C21H31NO3 — CID 144676975

IUPAC(3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide
SMILESC=C(C)/C=C\C(C)=C(/C)OCC(=C)/C(=C\C=C/C)C(OC)C(=O)NC
InChIInChI=1S/C21H31NO3/c1-9-10-11-19(20(24-8)21(23)22-7)17(5)14-25-18(6)16(4)13-12-15(2)3/h9-13,20H,2,5,14H2,1,3-4,6-8H3,(H,22,23)/b10-9-,13-12-,18-16+,19-11+
InChIKeyRSVYJECJUGCUOX-HLACOVPGSA-N
MW345.48 g/mol
LogP4.25
Rot. Bonds10

About (3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide

(3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide (PubChem CID 144676975) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide
PubChem CID144676975
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide
SMILESC=C(C)/C=C\C(C)=C(/C)OCC(=C)/C(=C\C=C/C)C(OC)C(=O)NC
InChIInChI=1S/C21H31NO3/c1-9-10-11-19(20(24-8)21(23)22-7)17(5)14-25-18(6)16(4)13-12-15(2)3/h9-13,20H,2,5,14H2,1,3-4,6-8H3,(H,22,23)/b10-9-,13-12-,18-16+,19-11+
InChIKeyRSVYJECJUGCUOX-HLACOVPGSA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide?
The IUPAC name of (3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide (CID 144676975) is (3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide.
What is the SMILES notation for (3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide?
The canonical SMILES for (3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide is C=C(C)/C=C\C(C)=C(/C)OCC(=C)/C(=C\C=C/C)C(OC)C(=O)NC.
What is the InChIKey of (3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide?
The InChIKey is RSVYJECJUGCUOX-HLACOVPGSA-N. The full InChI is InChI=1S/C21H31NO3/c1-9-10-11-19(20(24-8)21(23)22-7)17(5)14-25-18(6)16(4)13-12-15(2)3/h9-13,20H,2,5,14H2,1,3-4,6-8H3,(H,22,23)/b10-9-,13-12-,18-16+,19-11+.
What are the key properties of (3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide?
(3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide has a molecular weight of 345.48 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-[3-[(2E,4Z)-3,6-dimethylhepta-2,4,6-trien-2-yl]oxyprop-1-en-2-yl]-2-methoxy-N-methylhepta-3,5-dienamide is sourced from PubChem (CID 144676975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).