butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione

C18H34O3 — CID 170769406

IUPACbutane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione
SMILESCCCC.CCCCCC[C@H]1OC(=O)CCC(=O)C[C@H]1C
InChIInChI=1S/C14H24O3.C4H10/c1-3-4-5-6-7-13-11(2)10-12(15)8-9-14(16)17-13;1-3-4-2/h11,13H,3-10H2,1-2H3;3-4H2,1-2H3/t11-,13-;/m1./s1
InChIKeyDMJABIALBNAQSG-LOCPCMAASA-N
MW298.47 g/mol
LogP5.06
Rot. Bonds6

About butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione

butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione (PubChem CID 170769406) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione.

Molecular Properties

Compound Namebutane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione
PubChem CID170769406
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Namebutane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione
SMILESCCCC.CCCCCC[C@H]1OC(=O)CCC(=O)C[C@H]1C
InChIInChI=1S/C14H24O3.C4H10/c1-3-4-5-6-7-13-11(2)10-12(15)8-9-14(16)17-13;1-3-4-2/h11,13H,3-10H2,1-2H3;3-4H2,1-2H3/t11-,13-;/m1./s1
InChIKeyDMJABIALBNAQSG-LOCPCMAASA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-hexyl-5-methyloxan-2-one
CID 72789677
5-methyl-6-nonyloxan-2-one
CID 177459233
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
CID 164873701
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one
CID 132551224
(5R,6S)-5-iodo-6-pentyloxan-2-one
CID 132521395
6-undecyloxane-2,5-dione
CID 70399836
4-dodecyloxetan-2-one
CID 90110174
(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one
CID 11402416
(5S)-5-pentacosyloxolan-2-one
CID 11102176
(5S)-5-tridecyloxolan-2-one
CID 11065462

Frequently Asked Questions

What is the IUPAC name of butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione?
The IUPAC name of butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione (CID 170769406) is butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione.
What is the SMILES notation for butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione?
The canonical SMILES for butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione is CCCC.CCCCCC[C@H]1OC(=O)CCC(=O)C[C@H]1C.
What is the InChIKey of butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione?
The InChIKey is DMJABIALBNAQSG-LOCPCMAASA-N. The full InChI is InChI=1S/C14H24O3.C4H10/c1-3-4-5-6-7-13-11(2)10-12(15)8-9-14(16)17-13;1-3-4-2/h11,13H,3-10H2,1-2H3;3-4H2,1-2H3/t11-,13-;/m1./s1.
What are the key properties of butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione?
butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione has a molecular weight of 298.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione is sourced from PubChem (CID 170769406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).