(6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one

C14H16O2 — CID 122635526

IUPAC(6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one
SMILESC#CC12CCC(C)(C)C1=CC(=O)/C(=C\O)C2
InChIInChI=1S/C14H16O2/c1-4-14-6-5-13(2,3)12(14)7-11(16)10(8-14)9-15/h1,7,9,15H,5-6,8H2,2-3H3/b10-9-
InChIKeyTVKZSYXBROINDS-KTKRTIGZSA-N
MW216.28 g/mol
LogP2.77
Rot. Bonds

About (6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one

(6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one (PubChem CID 122635526) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one.

Molecular Properties

Compound Name(6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one
PubChem CID122635526
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one
SMILESC#CC12CCC(C)(C)C1=CC(=O)/C(=C\O)C2
InChIInChI=1S/C14H16O2/c1-4-14-6-5-13(2,3)12(14)7-11(16)10(8-14)9-15/h1,7,9,15H,5-6,8H2,2-3H3/b10-9-
InChIKeyTVKZSYXBROINDS-KTKRTIGZSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one?
The IUPAC name of (6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one (CID 122635526) is (6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one.
What is the SMILES notation for (6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one?
The canonical SMILES for (6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one is C#CC12CCC(C)(C)C1=CC(=O)/C(=C\O)C2.
What is the InChIKey of (6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one?
The InChIKey is TVKZSYXBROINDS-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-14-6-5-13(2,3)12(14)7-11(16)10(8-14)9-15/h1,7,9,15H,5-6,8H2,2-3H3/b10-9-.
What are the key properties of (6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one?
(6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one has a molecular weight of 216.28 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one is sourced from PubChem (CID 122635526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).