(3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate

C24H42O3 — CID 139914260

IUPAC(3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate
SMILESC=CCCCC(C)C(C(=O)OC(=O)C(C(C)C)C(C)CCCC=C)C(C)C
InChIInChI=1S/C24H42O3/c1-9-11-13-15-19(7)21(17(3)4)23(25)27-24(26)22(18(5)6)20(8)16-14-12-10-2/h9-10,17-22H,1-2,11-16H2,3-8H3
InChIKeyQIMHILZYQXXZKQ-UHFFFAOYSA-N
MW378.60 g/mol
LogP6.59
Rot. Bonds14

About (3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate

(3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate (PubChem CID 139914260) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is (3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate.

Molecular Properties

Compound Name(3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate
PubChem CID139914260
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name(3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate
SMILESC=CCCCC(C)C(C(=O)OC(=O)C(C(C)C)C(C)CCCC=C)C(C)C
InChIInChI=1S/C24H42O3/c1-9-11-13-15-19(7)21(17(3)4)23(25)27-24(26)22(18(5)6)20(8)16-14-12-10-2/h9-10,17-22H,1-2,11-16H2,3-8H3
InChIKeyQIMHILZYQXXZKQ-UHFFFAOYSA-N
XLogP6.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-propylhept-6-enoyl 2-propylhept-6-enoate
CID 139914283
2-butan-2-ylhept-6-enoic acid
CID 142563847
3-amino-2-methylnon-8-en-4-one
CID 116549029
1-acetyloxyhex-5-enyl acetate
CID 15000176
ethyl 2-(1-hydroxyethyl)hept-6-enoate
CID 10726713
10-aminoundec-1-en-6-one
CID 116610182
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565
sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate
CID 173314376
(2R)-2-hydroxyhept-6-enoic acid
CID 55302354
methyl (2R)-2-methylnon-8-enoate
CID 58289580
1-ethoxyethyl 2-pent-4-enylhept-6-enoate
CID 87574190
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate?
The IUPAC name of (3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate (CID 139914260) is (3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate.
What is the SMILES notation for (3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate?
The canonical SMILES for (3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate is C=CCCCC(C)C(C(=O)OC(=O)C(C(C)C)C(C)CCCC=C)C(C)C.
What is the InChIKey of (3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate?
The InChIKey is QIMHILZYQXXZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-9-11-13-15-19(7)21(17(3)4)23(25)27-24(26)22(18(5)6)20(8)16-14-12-10-2/h9-10,17-22H,1-2,11-16H2,3-8H3.
What are the key properties of (3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate?
(3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate has a molecular weight of 378.60 g/mol, XLogP of 6.59, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate is sourced from PubChem (CID 139914260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).