(E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol

C19H31NO2 — CID 163887268

IUPAC(E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol
SMILESC=C1CCC(C)(C)O/C1=C/C=C(\C)C(O)CCN1CCCC1
InChIInChI=1S/C19H31NO2/c1-15(17(21)10-14-20-12-5-6-13-20)7-8-18-16(2)9-11-19(3,4)22-18/h7-8,17,21H,2,5-6,9-14H2,1,3-4H3/b15-7+,18-8+
InChIKeyPYLQJPGVUJQWKS-BXTDKPDHSA-N
MW305.46 g/mol
LogP3.81
Rot. Bonds5

About (E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol

(E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol (PubChem CID 163887268) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol.

Molecular Properties

Compound Name(E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol
PubChem CID163887268
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol
SMILESC=C1CCC(C)(C)O/C1=C/C=C(\C)C(O)CCN1CCCC1
InChIInChI=1S/C19H31NO2/c1-15(17(21)10-14-20-12-5-6-13-20)7-8-18-16(2)9-11-19(3,4)22-18/h7-8,17,21H,2,5-6,9-14H2,1,3-4H3/b15-7+,18-8+
InChIKeyPYLQJPGVUJQWKS-BXTDKPDHSA-N
XLogP3.81
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Ethylidene-7-methyl-6-propoxy-1-pyrrolidin-1-ylocta-5,7-dien-3-ol
CID 123749955

Frequently Asked Questions

What is the IUPAC name of (E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol?
The IUPAC name of (E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol (CID 163887268) is (E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol.
What is the SMILES notation for (E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol?
The canonical SMILES for (E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol is C=C1CCC(C)(C)O/C1=C/C=C(\C)C(O)CCN1CCCC1.
What is the InChIKey of (E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol?
The InChIKey is PYLQJPGVUJQWKS-BXTDKPDHSA-N. The full InChI is InChI=1S/C19H31NO2/c1-15(17(21)10-14-20-12-5-6-13-20)7-8-18-16(2)9-11-19(3,4)22-18/h7-8,17,21H,2,5-6,9-14H2,1,3-4H3/b15-7+,18-8+.
What are the key properties of (E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol?
(E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol has a molecular weight of 305.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6E)-6-(6,6-dimethyl-3-methylideneoxan-2-ylidene)-4-methyl-1-pyrrolidin-1-ylhex-4-en-3-ol is sourced from PubChem (CID 163887268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).