(3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene

C16H28O3 — CID 90125029

IUPAC(3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C(OCC)=C(COCC)\C(=C/C)COCC
InChIInChI=1S/C16H28O3/c1-7-14(11-17-8-2)15(12-18-9-3)16(13(5)6)19-10-4/h7H,5,8-12H2,1-4,6H3/b14-7-,16-15+
InChIKeyKYMXHNYVLFGEJP-ZOFTYEENSA-N
MW268.40 g/mol
LogP3.87
Rot. Bonds10

About (3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene

(3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene (PubChem CID 90125029) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene
PubChem CID90125029
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C(OCC)=C(COCC)\C(=C/C)COCC
InChIInChI=1S/C16H28O3/c1-7-14(11-17-8-2)15(12-18-9-3)16(13(5)6)19-10-4/h7H,5,8-12H2,1-4,6H3/b14-7-,16-15+
InChIKeyKYMXHNYVLFGEJP-ZOFTYEENSA-N
XLogP3.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
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 (3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene (CID 90125029) is (3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene is C=C(C)/C(OCC)=C(COCC)\C(=C/C)COCC.
What is the InChIKey of (3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene?
The InChIKey is KYMXHNYVLFGEJP-ZOFTYEENSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-14(11-17-8-2)15(12-18-9-3)16(13(5)6)19-10-4/h7H,5,8-12H2,1-4,6H3/b14-7-,16-15+.
What are the key properties of (3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene?
(3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene has a molecular weight of 268.40 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-ethoxy-4,5-bis(ethoxymethyl)-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 90125029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).