(3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene

C12H20O — CID 144527546

IUPAC(3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene
SMILESC=C/C=C(OCC)\C(=C/C)C(C)C
InChIInChI=1S/C12H20O/c1-6-9-12(13-8-3)11(7-2)10(4)5/h6-7,9-10H,1,8H2,2-5H3/b11-7-,12-9+
InChIKeyFZKCOWHWWXRSQD-VNPQWULESA-N
MW180.29 g/mol
LogP3.70
Rot. Bonds5

About (3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene

(3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene (PubChem CID 144527546) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene
PubChem CID144527546
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene
SMILESC=C/C=C(OCC)\C(=C/C)C(C)C
InChIInChI=1S/C12H20O/c1-6-9-12(13-8-3)11(7-2)10(4)5/h6-7,9-10H,1,8H2,2-5H3/b11-7-,12-9+
InChIKeyFZKCOWHWWXRSQD-VNPQWULESA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.70
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

(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
(3Z)-4-ethoxy-5-methylhexa-1,3-diene
CID 166091166
(3E,5Z)-4-ethoxy-5-ethylideneocta-1,3-diene
CID 143486696
(3E,5Z)-5-methoxy-4-propan-2-ylhepta-1,3,5-triene
CID 126634449
1,1-diethoxybuta-1,3-diene
CID 19609197
3,4-diethoxyhexa-2,4-diene
CID 141009141
(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 142915962
ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate
CID 130282661
ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 143713384
(3Z,5Z)-3-ethyl-5-propan-2-ylhepta-1,3,5-trien-4-amine
CID 137390509
(3E)-3-ethylhexa-3,5-dien-2-amine
CID 149492466
2-methyl-3-propan-2-ylhexa-1,3,5-triene
CID 123577070

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene (CID 144527546) is (3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene is C=C/C=C(OCC)\C(=C/C)C(C)C.
What is the InChIKey of (3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene?
The InChIKey is FZKCOWHWWXRSQD-VNPQWULESA-N. The full InChI is InChI=1S/C12H20O/c1-6-9-12(13-8-3)11(7-2)10(4)5/h6-7,9-10H,1,8H2,2-5H3/b11-7-,12-9+.
What are the key properties of (3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene?
(3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene has a molecular weight of 180.29 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene is sourced from PubChem (CID 144527546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).