butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate

C18H22O2 — CID 102593052

IUPACbutyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/C1CC2CC1c1ccccc12
InChIInChI=1S/C18H22O2/c1-2-3-10-20-18(19)9-8-13-11-14-12-17(13)16-7-5-4-6-15(14)16/h4-9,13-14,17H,2-3,10-12H2,1H3/b9-8+
InChIKeyUSSHVIFSNOQYNA-CMDGGOBGSA-N
MW270.37 g/mol
LogP4.18
Rot. Bonds5

About butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate

butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate (PubChem CID 102593052) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate
PubChem CID102593052
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Namebutyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/C1CC2CC1c1ccccc12
InChIInChI=1S/C18H22O2/c1-2-3-10-20-18(19)9-8-13-11-14-12-17(13)16-7-5-4-6-15(14)16/h4-9,13-14,17H,2-3,10-12H2,1H3/b9-8+
InChIKeyUSSHVIFSNOQYNA-CMDGGOBGSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

2-(3-butoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54406379
dibutyl but-2-enedioate;styrene
CID 70528436
ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate
CID 72711564
CID 57489595
CID 57489595
butyl prop-2-enoate;1,2-xylene
CID 70409011
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135349562
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate (CID 102593052) is butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate is CCCCOC(=O)/C=C/C1CC2CC1c1ccccc12.
What is the InChIKey of butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate?
The InChIKey is USSHVIFSNOQYNA-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H22O2/c1-2-3-10-20-18(19)9-8-13-11-14-12-17(13)16-7-5-4-6-15(14)16/h4-9,13-14,17H,2-3,10-12H2,1H3/b9-8+.
What are the key properties of butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate?
butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate is sourced from PubChem (CID 102593052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).