ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene

C17H36O — CID 162765220

IUPACethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene
SMILESC=C/C(C)=C\C(=C/C)OC(C)C.CC.CC.CC
InChIInChI=1S/C11H18O.3C2H6/c1-6-10(5)8-11(7-2)12-9(3)4;3*1-2/h6-9H,1H2,2-5H3;3*1-2H3/b10-8-,11-7+;;;
InChIKeyDROPQAJJFPSKFH-ZIHGXDBZSA-N
MW256.47 g/mol
LogP6.53
Rot. Bonds4

About ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene

ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene (PubChem CID 162765220) has the molecular formula C17H36O and a molecular weight of 256.47 g/mol. Its IUPAC name is ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene
PubChem CID162765220
Molecular FormulaC17H36O
Molecular Weight256.47 g/mol
Exact Mass256.28
IUPAC Nameethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene
SMILESC=C/C(C)=C\C(=C/C)OC(C)C.CC.CC.CC
InChIInChI=1S/C11H18O.3C2H6/c1-6-10(5)8-11(7-2)12-9(3)4;3*1-2/h6-9H,1H2,2-5H3;3*1-2H3/b10-8-,11-7+;;;
InChIKeyDROPQAJJFPSKFH-ZIHGXDBZSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.47
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yloxypenta-1,3-diene
CID 123296318
(3Z,5E)-5-ethoxy-3-methylhepta-1,3,5-triene
CID 131995054
ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene
CID 143474027
(3Z,5E)-5-bromo-3-methylhepta-1,3,5-triene
CID 143591783
(3Z)-N,4-dimethylhexa-1,3,5-trien-2-amine;ethane
CID 143646233
(3E)-3-(difluoromethoxy)penta-1,3-diene
CID 143010384
methyl prop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 174883570
4-propan-2-yloxypenta-1,3-diene
CID 123824588
ethane;(3Z)-3-methylpenta-1,3-diene;propane
CID 143719744
methyl 4-methyl-2-methylidenehexa-3,5-dienoate
CID 173110584
ethane;(3Z,5Z)-5-ethylidene-3-methylocta-1,3-diene
CID 143267495
2-bromo-4-methylhexa-1,3,5-triene
CID 91031136

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene?
The IUPAC name of ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene (CID 162765220) is ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene.
What is the SMILES notation for ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene?
The canonical SMILES for ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene is C=C/C(C)=C\C(=C/C)OC(C)C.CC.CC.CC.
What is the InChIKey of ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene?
The InChIKey is DROPQAJJFPSKFH-ZIHGXDBZSA-N. The full InChI is InChI=1S/C11H18O.3C2H6/c1-6-10(5)8-11(7-2)12-9(3)4;3*1-2/h6-9H,1H2,2-5H3;3*1-2H3/b10-8-,11-7+;;;.
What are the key properties of ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene?
ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene has a molecular weight of 256.47 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene is sourced from PubChem (CID 162765220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).