dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate

C25H42O4 — CID 144537440

IUPACdipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
SMILESC/C(=C\CCC(C)(C)C1=CCC(C(=O)OC(C)C)C(C(=O)OC(C)C)C1)C(C)C
InChIInChI=1S/C25H42O4/c1-16(2)19(7)11-10-14-25(8,9)20-12-13-21(23(26)28-17(3)4)22(15-20)24(27)29-18(5)6/h11-12,16-18,21-22H,10,13-15H2,1-9H3/b19-11+
InChIKeyOCLFRDVDUAQSHR-YBFXNURJSA-N
MW406.61 g/mol
LogP6.25
Rot. Bonds9

About dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate

dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 144537440) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID144537440
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Namedipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
SMILESC/C(=C\CCC(C)(C)C1=CCC(C(=O)OC(C)C)C(C(=O)OC(C)C)C1)C(C)C
InChIInChI=1S/C25H42O4/c1-16(2)19(7)11-10-14-25(8,9)20-12-13-21(23(26)28-17(3)4)22(15-20)24(27)29-18(5)6/h11-12,16-18,21-22H,10,13-15H2,1-9H3/b19-11+
InChIKeyOCLFRDVDUAQSHR-YBFXNURJSA-N
XLogP6.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate with MolForge

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Related Compounds

4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxamide
CID 144537427
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 138726218
diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 139365035
dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate
CID 163556898
2-propan-2-yloxyhex-2-ene
CID 123193761
cis-dipropan-2-yl (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 14849276
6,7-dimethyloct-5-enoic acid
CID 162716838
7a-methyl-5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 144537436
(Z)-2-propan-2-yloxypent-2-ene
CID 145137792
2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426654
2-[(4R,5R)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426655

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate (CID 144537440) is dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate is C/C(=C\CCC(C)(C)C1=CCC(C(=O)OC(C)C)C(C(=O)OC(C)C)C1)C(C)C.
What is the InChIKey of dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is OCLFRDVDUAQSHR-YBFXNURJSA-N. The full InChI is InChI=1S/C25H42O4/c1-16(2)19(7)11-10-14-25(8,9)20-12-13-21(23(26)28-17(3)4)22(15-20)24(27)29-18(5)6/h11-12,16-18,21-22H,10,13-15H2,1-9H3/b19-11+.
What are the key properties of dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 406.61 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 144537440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).