(6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one

C14H18O2 — CID 10330994

IUPAC(6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one
SMILESCC1=C2CC(C)(C)CC2=CC(=O)/C(=C\O)C1
InChIInChI=1S/C14H18O2/c1-9-4-11(8-15)13(16)5-10-6-14(2,3)7-12(9)10/h5,8,15H,4,6-7H2,1-3H3/b11-8-
InChIKeyJYLQALVPUXXRNF-FLIBITNWSA-N
MW218.30 g/mol
LogP3.46
Rot. Bonds

About (6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one

(6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one (PubChem CID 10330994) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one.

Molecular Properties

Compound Name(6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one
PubChem CID10330994
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one
SMILESCC1=C2CC(C)(C)CC2=CC(=O)/C(=C\O)C1
InChIInChI=1S/C14H18O2/c1-9-4-11(8-15)13(16)5-10-6-14(2,3)7-12(9)10/h5,8,15H,4,6-7H2,1-3H3/b11-8-
InChIKeyJYLQALVPUXXRNF-FLIBITNWSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.46
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'}

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Related Compounds

(6Z)-7a-ethynyl-6-(hydroxymethylidene)-3,3-dimethyl-2,7-dihydro-1H-inden-5-one
CID 122635526
ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate
CID 11207391
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
CID 70522560
CID 70522560
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
ethane;1,2,4,4-tetramethylcyclopentene
CID 144931776
sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
CID 70498993
bis(5,5-dimethylcyclohexane-1,3-dione);sulfane
CID 68519610
6,6-dimethylcyclohept-2-ene-1,4-dione
CID 70336025
(2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526574
cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 146255597

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one?
The IUPAC name of (6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one (CID 10330994) is (6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one.
What is the SMILES notation for (6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one?
The canonical SMILES for (6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one is CC1=C2CC(C)(C)CC2=CC(=O)/C(=C\O)C1.
What is the InChIKey of (6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one?
The InChIKey is JYLQALVPUXXRNF-FLIBITNWSA-N. The full InChI is InChI=1S/C14H18O2/c1-9-4-11(8-15)13(16)5-10-6-14(2,3)7-12(9)10/h5,8,15H,4,6-7H2,1-3H3/b11-8-.
What are the key properties of (6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one?
(6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one has a molecular weight of 218.30 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(hydroxymethylidene)-2,2,8-trimethyl-3,7-dihydro-1H-azulen-5-one is sourced from PubChem (CID 10330994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).