(10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate

C19H32O3 — CID 70959578

IUPAC(10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate
SMILESCCOC1C2CCCCC2C(OC(=O)CC)C2CCCCC21
InChIInChI=1S/C19H32O3/c1-3-17(20)22-19-15-11-7-5-9-13(15)18(21-4-2)14-10-6-8-12-16(14)19/h13-16,18-19H,3-12H2,1-2H3
InChIKeyVPIPHTOGZFYTMH-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.34
Rot. Bonds4

About (10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate

(10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate (PubChem CID 70959578) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate.

Molecular Properties

Compound Name(10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate
PubChem CID70959578
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate
SMILESCCOC1C2CCCCC2C(OC(=O)CC)C2CCCCC21
InChIInChI=1S/C19H32O3/c1-3-17(20)22-19-15-11-7-5-9-13(15)18(21-4-2)14-10-6-8-12-16(14)19/h13-16,18-19H,3-12H2,1-2H3
InChIKeyVPIPHTOGZFYTMH-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate?
The IUPAC name of (10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate (CID 70959578) is (10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate.
What is the SMILES notation for (10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate?
The canonical SMILES for (10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate is CCOC1C2CCCCC2C(OC(=O)CC)C2CCCCC21.
What is the InChIKey of (10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate?
The InChIKey is VPIPHTOGZFYTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-17(20)22-19-15-11-7-5-9-13(15)18(21-4-2)14-10-6-8-12-16(14)19/h13-16,18-19H,3-12H2,1-2H3.
What are the key properties of (10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate?
(10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate has a molecular weight of 308.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate is sourced from PubChem (CID 70959578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).