(2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one

C34H37O2+ — CID 137316743

IUPAC(2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one
SMILESCC1=C/C(=C2/C(=O)C(c3cc(C)c4cc(C(C)C)ccc(C)c3-4)C2O)[c+]2c(C)ccc(C(C)C)cc21
InChIInChI=1S/C34H37O2/c1-17(2)23-11-9-19(5)29-25(15-23)21(7)13-27(29)31-33(35)32(34(31)36)28-14-22(8)26-16-24(18(3)4)12-10-20(6)30(26)28/h9-18,31,33,35H,1-8H3/q+1/b32-28-
InChIKeyPPGKCKJVDCIRBQ-BLCKFSMSSA-N
MW477.67 g/mol
LogP8.14
Rot. Bonds3

About (2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one

(2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one (PubChem CID 137316743) has the molecular formula C34H37O2+ and a molecular weight of 477.67 g/mol. Its IUPAC name is (2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one.

Molecular Properties

Compound Name(2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one
PubChem CID137316743
Molecular FormulaC34H37O2+
Molecular Weight477.67 g/mol
Exact Mass477.28
IUPAC Name(2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one
SMILESCC1=C/C(=C2/C(=O)C(c3cc(C)c4cc(C(C)C)ccc(C)c3-4)C2O)[c+]2c(C)ccc(C(C)C)cc21
InChIInChI=1S/C34H37O2/c1-17(2)23-11-9-19(5)29-25(15-23)21(7)13-27(29)31-33(35)32(34(31)36)28-14-22(8)26-16-24(18(3)4)12-10-20(6)30(26)28/h9-18,31,33,35H,1-8H3/q+1/b32-28-
InChIKeyPPGKCKJVDCIRBQ-BLCKFSMSSA-N
XLogP8.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,3-dioxolane
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3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione
CID 19807614
1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one
CID 12822785
dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate
CID 5252441
11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene
CID 11038131
3-amino-6-propan-2-yl-2,3-dihydroisoindol-1-one
CID 163815026
7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one
CID 177491683
[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate
CID 177428151
5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 100938999
2-methyl-5-propan-2-ylaniline;hydrochloride
CID 70565459
methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 102352771

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one?
The IUPAC name of (2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one (CID 137316743) is (2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one.
What is the SMILES notation for (2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one?
The canonical SMILES for (2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one is CC1=C/C(=C2/C(=O)C(c3cc(C)c4cc(C(C)C)ccc(C)c3-4)C2O)[c+]2c(C)ccc(C(C)C)cc21.
What is the InChIKey of (2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one?
The InChIKey is PPGKCKJVDCIRBQ-BLCKFSMSSA-N. The full InChI is InChI=1S/C34H37O2/c1-17(2)23-11-9-19(5)29-25(15-23)21(7)13-27(29)31-33(35)32(34(31)36)28-14-22(8)26-16-24(18(3)4)12-10-20(6)30(26)28/h9-18,31,33,35H,1-8H3/q+1/b32-28-.
What are the key properties of (2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one?
(2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one has a molecular weight of 477.67 g/mol, XLogP of 8.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,8-dimethyl-5-propan-2-ylazulen-8a-ylium-1-ylidene)-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-hydroxycyclobutan-1-one is sourced from PubChem (CID 137316743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).