(3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal

C10H14O2 — CID 144711448

IUPAC(3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal
SMILESC=C/C(=C\C(=C/C)OC)CC=O
InChIInChI=1S/C10H14O2/c1-4-9(6-7-11)8-10(5-2)12-3/h4-5,7-8H,1,6H2,2-3H3/b9-8+,10-5+
InChIKeyMTVKSAIHQRZGEJ-VZGHUFTCSA-N
MW166.22 g/mol
LogP2.24
Rot. Bonds5

About (3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal

(3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal (PubChem CID 144711448) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal.

Molecular Properties

Compound Name(3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal
PubChem CID144711448
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal
SMILESC=C/C(=C\C(=C/C)OC)CC=O
InChIInChI=1S/C10H14O2/c1-4-9(6-7-11)8-10(5-2)12-3/h4-5,7-8H,1,6H2,2-3H3/b9-8+,10-5+
InChIKeyMTVKSAIHQRZGEJ-VZGHUFTCSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-ethenylhexa-3,5-dienal;N-methylmethanamine
CID 143006742
(1Z,3Z,6E,8Z)-4-ethenyl-2,8-dimethoxyundeca-1,3,6,8,10-pentaene-1,9-diamine
CID 153497948
ethane;methanamine;(3Z)-3-[(methylideneamino)methylidene]pent-4-enal
CID 143775554
4-ethenylhexa-1,4-diene
CID 85441048
4-methoxyhexa-3,5-dien-2-one
CID 71435103
(2E,4E)-2-ethenyl-4-(trifluoromethoxy)hexa-2,4-dien-1-amine
CID 144992736
[(3E)-penta-1,3-dien-3-yl] formate
CID 142087020
CID 88705045
CID 88705045
ethene;(E)-2-ethenylbut-2-en-1-ol
CID 142149332
(3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal
CID 146200224
methyl 2-(2-oxoethyl)but-3-enoate
CID 123768529
[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid
CID 143927143

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal?
The IUPAC name of (3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal (CID 144711448) is (3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal.
What is the SMILES notation for (3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal?
The canonical SMILES for (3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal is C=C/C(=C\C(=C/C)OC)CC=O.
What is the InChIKey of (3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal?
The InChIKey is MTVKSAIHQRZGEJ-VZGHUFTCSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-9(6-7-11)8-10(5-2)12-3/h4-5,7-8H,1,6H2,2-3H3/b9-8+,10-5+.
What are the key properties of (3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal?
(3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal has a molecular weight of 166.22 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal is sourced from PubChem (CID 144711448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).