(3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate

C30H52O4 — CID 134691620

IUPAC(3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate
SMILESCCCCCCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCCCCCCC)(C3)C2
InChIInChI=1S/C30H52O4/c1-5-7-9-11-13-15-17-25(31)33-29-20-27(3)19-28(4,21-29)23-30(22-27,24-29)34-26(32)18-16-14-12-10-8-6-2/h5-24H2,1-4H3
InChIKeyLBFVRZWGUODKSW-UHFFFAOYSA-N
MW476.74 g/mol
LogP8.45
Rot. Bonds16

About (3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate

(3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate (PubChem CID 134691620) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is (3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate.

Molecular Properties

Compound Name(3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate
PubChem CID134691620
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name(3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate
SMILESCCCCCCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCCCCCCC)(C3)C2
InChIInChI=1S/C30H52O4/c1-5-7-9-11-13-15-17-25(31)33-29-20-27(3)19-28(4,21-29)23-30(22-27,24-29)34-26(32)18-16-14-12-10-8-6-2/h5-24H2,1-4H3
InChIKeyLBFVRZWGUODKSW-UHFFFAOYSA-N
XLogP8.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate?
The IUPAC name of (3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate (CID 134691620) is (3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate.
What is the SMILES notation for (3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate?
The canonical SMILES for (3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate is CCCCCCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCCCCCCC)(C3)C2.
What is the InChIKey of (3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate?
The InChIKey is LBFVRZWGUODKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O4/c1-5-7-9-11-13-15-17-25(31)33-29-20-27(3)19-28(4,21-29)23-30(22-27,24-29)34-26(32)18-16-14-12-10-8-6-2/h5-24H2,1-4H3.
What are the key properties of (3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate?
(3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate has a molecular weight of 476.74 g/mol, XLogP of 8.45, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-7-nonanoyloxy-1-adamantyl) nonanoate is sourced from PubChem (CID 134691620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).