butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate

C30H46O4 — CID 139894352

IUPACbutyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
SMILESCCCCOC(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)OCCCC)(C5)C1)C4)(C3)C2
InChIInChI=1S/C30H46O4/c1-3-5-7-33-25(31)27-11-21-9-22(12-27)16-29(15-21,19-27)30-17-23-10-24(18-30)14-28(13-23,20-30)26(32)34-8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyBOVSQCHUDYSJQW-UHFFFAOYSA-N
MW470.69 g/mol
LogP6.85
Rot. Bonds9

About butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate

butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate (PubChem CID 139894352) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
PubChem CID139894352
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Namebutyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
SMILESCCCCOC(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)OCCCC)(C5)C1)C4)(C3)C2
InChIInChI=1S/C30H46O4/c1-3-5-7-33-25(31)27-11-21-9-22(12-27)16-29(15-21,19-27)30-17-23-10-24(18-30)14-28(13-23,20-30)26(32)34-8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyBOVSQCHUDYSJQW-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.85
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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Related Compounds

tridecyl adamantane-1-carboxylate
CID 585445
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
CID 21205610
2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
CID 123259647
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
CID 58493851
2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
CID 70628153
5-bromopentyl adamantane-1-carboxylate
CID 102110457
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69156202
carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate
CID 160838459
bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157016
bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157393

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate?
The IUPAC name of butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate (CID 139894352) is butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate.
What is the SMILES notation for butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate?
The canonical SMILES for butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate is CCCCOC(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)OCCCC)(C5)C1)C4)(C3)C2.
What is the InChIKey of butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate?
The InChIKey is BOVSQCHUDYSJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-3-5-7-33-25(31)27-11-21-9-22(12-27)16-29(15-21,19-27)30-17-23-10-24(18-30)14-28(13-23,20-30)26(32)34-8-6-4-2/h21-24H,3-20H2,1-2H3.
What are the key properties of butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate?
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate has a molecular weight of 470.69 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate is sourced from PubChem (CID 139894352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).