4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione

C18H32O4 — CID 91516256

IUPAC4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione
SMILESCCC(=O)C(CCCO)CCC(=O)C(C)=CCCOC(C)C
InChIInChI=1S/C18H32O4/c1-5-17(20)16(9-6-12-19)10-11-18(21)15(4)8-7-13-22-14(2)3/h8,14,16,19H,5-7,9-13H2,1-4H3
InChIKeyTUYRCECMSBWQQQ-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.46
Rot. Bonds13

About 4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione

4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione (PubChem CID 91516256) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione
PubChem CID91516256
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione
SMILESCCC(=O)C(CCCO)CCC(=O)C(C)=CCCOC(C)C
InChIInChI=1S/C18H32O4/c1-5-17(20)16(9-6-12-19)10-11-18(21)15(4)8-7-13-22-14(2)3/h8,14,16,19H,5-7,9-13H2,1-4H3
InChIKeyTUYRCECMSBWQQQ-UHFFFAOYSA-N
XLogP3.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione?
The IUPAC name of 4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione (CID 91516256) is 4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione.
What is the SMILES notation for 4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione?
The canonical SMILES for 4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione is CCC(=O)C(CCCO)CCC(=O)C(C)=CCCOC(C)C.
What is the InChIKey of 4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione?
The InChIKey is TUYRCECMSBWQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-17(20)16(9-6-12-19)10-11-18(21)15(4)8-7-13-22-14(2)3/h8,14,16,19H,5-7,9-13H2,1-4H3.
What are the key properties of 4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione?
4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione has a molecular weight of 312.45 g/mol, XLogP of 3.46, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione is sourced from PubChem (CID 91516256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).