(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one

C18H32O2 — CID 58077724

IUPAC(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one
SMILESC=C1C[C@H](CCCC)OC1CC[C@@H](C)C[C@@H](C)C(C)=O
InChIInChI=1S/C18H32O2/c1-6-7-8-17-12-15(4)18(20-17)10-9-13(2)11-14(3)16(5)19/h13-14,17-18H,4,6-12H2,1-3,5H3/t13-,14-,17+,18?/m1/s1
InChIKeyBHOIYHGJUCTHIE-XANYRSOKSA-N
MW280.45 g/mol
LogP4.92
Rot. Bonds9

About (3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one

(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one (PubChem CID 58077724) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one.

Molecular Properties

Compound Name(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one
PubChem CID58077724
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one
SMILESC=C1C[C@H](CCCC)OC1CC[C@@H](C)C[C@@H](C)C(C)=O
InChIInChI=1S/C18H32O2/c1-6-7-8-17-12-15(4)18(20-17)10-9-13(2)11-14(3)16(5)19/h13-14,17-18H,4,6-12H2,1-3,5H3/t13-,14-,17+,18?/m1/s1
InChIKeyBHOIYHGJUCTHIE-XANYRSOKSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one?
The IUPAC name of (3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one (CID 58077724) is (3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one.
What is the SMILES notation for (3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one?
The canonical SMILES for (3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one is C=C1C[C@H](CCCC)OC1CC[C@@H](C)C[C@@H](C)C(C)=O.
What is the InChIKey of (3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one?
The InChIKey is BHOIYHGJUCTHIE-XANYRSOKSA-N. The full InChI is InChI=1S/C18H32O2/c1-6-7-8-17-12-15(4)18(20-17)10-9-13(2)11-14(3)16(5)19/h13-14,17-18H,4,6-12H2,1-3,5H3/t13-,14-,17+,18?/m1/s1.
What are the key properties of (3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one?
(3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one has a molecular weight of 280.45 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one is sourced from PubChem (CID 58077724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).