(5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate

C18H20O2 — CID 58341803

IUPAC(5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate
SMILESC#CCC1(OC(=O)C(=C)C)CCCCc2ccccc21
InChIInChI=1S/C18H20O2/c1-4-12-18(20-17(19)14(2)3)13-8-7-10-15-9-5-6-11-16(15)18/h1,5-6,9,11H,2,7-8,10,12-13H2,3H3
InChIKeyRXHKQSKZNOWEQP-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.75
Rot. Bonds3

About (5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate

(5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate (PubChem CID 58341803) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate
PubChem CID58341803
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate
SMILESC#CCC1(OC(=O)C(=C)C)CCCCc2ccccc21
InChIInChI=1S/C18H20O2/c1-4-12-18(20-17(19)14(2)3)13-8-7-10-15-9-5-6-11-16(15)18/h1,5-6,9,11H,2,7-8,10,12-13H2,3H3
InChIKeyRXHKQSKZNOWEQP-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate?
The IUPAC name of (5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate (CID 58341803) is (5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate?
The canonical SMILES for (5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate is C#CCC1(OC(=O)C(=C)C)CCCCc2ccccc21.
What is the InChIKey of (5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate?
The InChIKey is RXHKQSKZNOWEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-4-12-18(20-17(19)14(2)3)13-8-7-10-15-9-5-6-11-16(15)18/h1,5-6,9,11H,2,7-8,10,12-13H2,3H3.
What are the key properties of (5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate?
(5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate has a molecular weight of 268.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 58341803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).