(2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane

C19H34O — CID 58077708

IUPAC(2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane
SMILESC=C(C)[C@H](C)C[C@H](C)CC[C@@H]1O[C@@H](CCCC)CC1=C
InChIInChI=1S/C19H34O/c1-7-8-9-18-13-17(6)19(20-18)11-10-15(4)12-16(5)14(2)3/h15-16,18-19H,2,6-13H2,1,3-5H3/t15-,16-,18+,19+/m1/s1
InChIKeyYONAHJNOUAHNCE-FPAYPSAMSA-N
MW278.48 g/mol
LogP5.91
Rot. Bonds9

About (2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane

(2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane (PubChem CID 58077708) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is (2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane.

Molecular Properties

Compound Name(2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane
PubChem CID58077708
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name(2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane
SMILESC=C(C)[C@H](C)C[C@H](C)CC[C@@H]1O[C@@H](CCCC)CC1=C
InChIInChI=1S/C19H34O/c1-7-8-9-18-13-17(6)19(20-18)11-10-15(4)12-16(5)14(2)3/h15-16,18-19H,2,6-13H2,1,3-5H3/t15-,16-,18+,19+/m1/s1
InChIKeyYONAHJNOUAHNCE-FPAYPSAMSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane?
The IUPAC name of (2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane (CID 58077708) is (2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane.
What is the SMILES notation for (2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane?
The canonical SMILES for (2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane is C=C(C)[C@H](C)C[C@H](C)CC[C@@H]1O[C@@H](CCCC)CC1=C.
What is the InChIKey of (2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane?
The InChIKey is YONAHJNOUAHNCE-FPAYPSAMSA-N. The full InChI is InChI=1S/C19H34O/c1-7-8-9-18-13-17(6)19(20-18)11-10-15(4)12-16(5)14(2)3/h15-16,18-19H,2,6-13H2,1,3-5H3/t15-,16-,18+,19+/m1/s1.
What are the key properties of (2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane?
(2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane has a molecular weight of 278.48 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-butyl-3-methylidene-2-[(3R,5R)-3,5,6-trimethylhept-6-enyl]oxolane is sourced from PubChem (CID 58077708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).