butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol

C24H44O9 — CID 175002888

IUPACbutane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol
SMILESCCCC(O)O.CCCCCCCCCCCCC(O)CO.O=C(O)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H30O2.C6H4O5.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15;7-5(8)3-1-2-4(11-3)6(9)10;1-2-3-4(5)6/h14-16H,2-13H2,1H3;1-2H,(H,7,8)(H,9,10);4-6H,2-3H2,1H3
InChIKeyBLXJLSZSRMQWOS-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.42
Rot. Bonds16

About butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol

butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol (PubChem CID 175002888) has the molecular formula C24H44O9 and a molecular weight of 476.61 g/mol. Its IUPAC name is butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol.

Molecular Properties

Compound Namebutane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol
PubChem CID175002888
Molecular FormulaC24H44O9
Molecular Weight476.61 g/mol
Exact Mass476.30
IUPAC Namebutane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol
SMILESCCCC(O)O.CCCCCCCCCCCCC(O)CO.O=C(O)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H30O2.C6H4O5.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15;7-5(8)3-1-2-4(11-3)6(9)10;1-2-3-4(5)6/h14-16H,2-13H2,1H3;1-2H,(H,7,8)(H,9,10);4-6H,2-3H2,1H3
InChIKeyBLXJLSZSRMQWOS-UHFFFAOYSA-N
XLogP4.42
TPSA168.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 54.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol
CID 174999868
5-(1-hydroxyheptyl)furan-2-carboxylic acid
CID 12718415
carbonic acid;octane-1,2-diol
CID 87196944
acetic acid;octane-1,2-diol
CID 71443933
tricosane-1,2-diol
CID 42607324
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
(2R)-nonadecane-1,2-diol
CID 124511707
octane-1,2-diol
CID 159791136
5-(1-hydroxypentyl)furan-2-carboxylic acid
CID 103691557
hexane-1,1-diol;hexane-1,2-diol
CID 158152715

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol?
The IUPAC name of butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol (CID 175002888) is butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol.
What is the SMILES notation for butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol?
The canonical SMILES for butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol is CCCC(O)O.CCCCCCCCCCCCC(O)CO.O=C(O)c1ccc(C(=O)O)o1.
What is the InChIKey of butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol?
The InChIKey is BLXJLSZSRMQWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2.C6H4O5.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15;7-5(8)3-1-2-4(11-3)6(9)10;1-2-3-4(5)6/h14-16H,2-13H2,1H3;1-2H,(H,7,8)(H,9,10);4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol?
butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol has a molecular weight of 476.61 g/mol, XLogP of 4.42, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol is sourced from PubChem (CID 175002888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).