(E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal

C12H10O — CID 15190502

IUPAC(E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal
SMILESC#CC1=CC=CC=C(/C=C/C=O)C1
InChIInChI=1S/C12H10O/c1-2-11-6-3-4-7-12(10-11)8-5-9-13/h1,3-9H,10H2/b8-5+
InChIKeyMVIOZHDZPSENHV-VMPITWQZSA-N
MW170.21 g/mol
LogP2.19
Rot. Bonds2

About (E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal

(E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal (PubChem CID 15190502) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is (E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal
PubChem CID15190502
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Name(E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal
SMILESC#CC1=CC=CC=C(/C=C/C=O)C1
InChIInChI=1S/C12H10O/c1-2-11-6-3-4-7-12(10-11)8-5-9-13/h1,3-9H,10H2/b8-5+
InChIKeyMVIOZHDZPSENHV-VMPITWQZSA-N
XLogP2.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene
CID 10522952
(1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one
CID 15203314
(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one
CID 10105174
3-(3-ethynylphenyl)prop-2-enal
CID 169458723
(E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal
CID 126517506
(E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile
CID 11832553
5-ethynylcyclohexa-2,4-dien-1-amine
CID 139307013
1-ethynylcyclonona-1,3-diene
CID 123985924
1-ethyl-4-ethynylcyclohexa-1,3-diene
CID 163565857
(E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol
CID 10398073
3-(4-isocyanatophenyl)prop-2-enal
CID 169459179
(E)-3-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclohepta-1,3,5-trien-1-yl]prop-2-enal
CID 143637313

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal?
The IUPAC name of (E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal (CID 15190502) is (E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal?
The canonical SMILES for (E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal is C#CC1=CC=CC=C(/C=C/C=O)C1.
What is the InChIKey of (E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal?
The InChIKey is MVIOZHDZPSENHV-VMPITWQZSA-N. The full InChI is InChI=1S/C12H10O/c1-2-11-6-3-4-7-12(10-11)8-5-9-13/h1,3-9H,10H2/b8-5+.
What are the key properties of (E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal?
(E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal has a molecular weight of 170.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal is sourced from PubChem (CID 15190502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).