2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one

C34H44O2 — CID 91406502

IUPAC2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one
SMILESCC1=CC(C2C(=O)C(=C3C=C(C)C4CC(C(C)C)=CCC(C)C34)C2O)C2=C1CC(C(C)C)=CC=C2C
InChIInChI=1S/C34H44O2/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/h9,11-14,17-18,20,26-27,30-31,33,35H,10,15-16H2,1-8H3
InChIKeyAIHVCCXYGKGJCN-UHFFFAOYSA-N
MW484.72 g/mol
LogP7.85
Rot. Bonds3

About 2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one

2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one (PubChem CID 91406502) has the molecular formula C34H44O2 and a molecular weight of 484.72 g/mol. Its IUPAC name is 2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one.

Molecular Properties

Compound Name2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one
PubChem CID91406502
Molecular FormulaC34H44O2
Molecular Weight484.72 g/mol
Exact Mass484.33
IUPAC Name2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one
SMILESCC1=CC(C2C(=O)C(=C3C=C(C)C4CC(C(C)C)=CCC(C)C34)C2O)C2=C1CC(C(C)C)=CC=C2C
InChIInChI=1S/C34H44O2/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/h9,11-14,17-18,20,26-27,30-31,33,35H,10,15-16H2,1-8H3
InChIKeyAIHVCCXYGKGJCN-UHFFFAOYSA-N
XLogP7.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one?
The IUPAC name of 2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one (CID 91406502) is 2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one.
What is the SMILES notation for 2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one?
The canonical SMILES for 2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one is CC1=CC(C2C(=O)C(=C3C=C(C)C4CC(C(C)C)=CCC(C)C34)C2O)C2=C1CC(C(C)C)=CC=C2C.
What is the InChIKey of 2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one?
The InChIKey is AIHVCCXYGKGJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O2/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/h9,11-14,17-18,20,26-27,30-31,33,35H,10,15-16H2,1-8H3.
What are the key properties of 2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one?
2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one has a molecular weight of 484.72 g/mol, XLogP of 7.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dimethyl-5-propan-2-yl-4,7,8,8a-tetrahydro-3aH-azulen-1-ylidene)-4-(3,8-dimethyl-5-propan-2-yl-1,4-dihydroazulen-1-yl)-3-hydroxycyclobutan-1-one is sourced from PubChem (CID 91406502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).