1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione

C37H50O4 — CID 142109866

IUPAC1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione
SMILESC=C(CC(C(=O)C1CC2C(C1C(=O)CC(CCC)C(=C)C(C)=O)C2(C)C)C1CC2=C(C=C=C=C2)C1)OC(C)C(C)C
InChIInChI=1S/C37H50O4/c1-10-13-26(23(5)24(6)38)19-33(39)34-31(20-32-35(34)37(32,8)9)36(40)30(16-22(4)41-25(7)21(2)3)29-17-27-14-11-12-15-28(27)18-29/h14-15,21,25-26,29-32,34-35H,4-5,10,13,16-20H2,1-3,6-9H3
InChIKeyKDBHGDIYULUIBJ-UHFFFAOYSA-N
MW558.80 g/mol
LogP8.15
Rot. Bonds15

About 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione

1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione (PubChem CID 142109866) has the molecular formula C37H50O4 and a molecular weight of 558.80 g/mol. Its IUPAC name is 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione.

Molecular Properties

Compound Name1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione
PubChem CID142109866
Molecular FormulaC37H50O4
Molecular Weight558.80 g/mol
Exact Mass558.37
IUPAC Name1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione
SMILESC=C(CC(C(=O)C1CC2C(C1C(=O)CC(CCC)C(=C)C(C)=O)C2(C)C)C1CC2=C(C=C=C=C2)C1)OC(C)C(C)C
InChIInChI=1S/C37H50O4/c1-10-13-26(23(5)24(6)38)19-33(39)34-31(20-32-35(34)37(32,8)9)36(40)30(16-22(4)41-25(7)21(2)3)29-17-27-14-11-12-15-28(27)18-29/h14-15,21,25-26,29-32,34-35H,4-5,10,13,16-20H2,1-3,6-9H3
InChIKeyKDBHGDIYULUIBJ-UHFFFAOYSA-N
XLogP8.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione?
The IUPAC name of 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione (CID 142109866) is 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione.
What is the SMILES notation for 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione?
The canonical SMILES for 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione is C=C(CC(C(=O)C1CC2C(C1C(=O)CC(CCC)C(=C)C(C)=O)C2(C)C)C1CC2=C(C=C=C=C2)C1)OC(C)C(C)C.
What is the InChIKey of 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione?
The InChIKey is KDBHGDIYULUIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O4/c1-10-13-26(23(5)24(6)38)19-33(39)34-31(20-32-35(34)37(32,8)9)36(40)30(16-22(4)41-25(7)21(2)3)29-17-27-14-11-12-15-28(27)18-29/h14-15,21,25-26,29-32,34-35H,4-5,10,13,16-20H2,1-3,6-9H3.
What are the key properties of 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione?
1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione has a molecular weight of 558.80 g/mol, XLogP of 8.15, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione is sourced from PubChem (CID 142109866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).