bis(6-hydroxyhexan-2-yl) hexanedioate

C18H34O6 — CID 57127239

IUPACbis(6-hydroxyhexan-2-yl) hexanedioate
SMILESCC(CCCCO)OC(=O)CCCCC(=O)OC(C)CCCCO
InChIInChI=1S/C18H34O6/c1-15(9-5-7-13-19)23-17(21)11-3-4-12-18(22)24-16(2)10-6-8-14-20/h15-16,19-20H,3-14H2,1-2H3
InChIKeyCIIFOSCCAKNXBS-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.74
Rot. Bonds15

About bis(6-hydroxyhexan-2-yl) hexanedioate

bis(6-hydroxyhexan-2-yl) hexanedioate (PubChem CID 57127239) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is bis(6-hydroxyhexan-2-yl) hexanedioate.

Molecular Properties

Compound Namebis(6-hydroxyhexan-2-yl) hexanedioate
PubChem CID57127239
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Namebis(6-hydroxyhexan-2-yl) hexanedioate
SMILESCC(CCCCO)OC(=O)CCCCC(=O)OC(C)CCCCO
InChIInChI=1S/C18H34O6/c1-15(9-5-7-13-19)23-17(21)11-3-4-12-18(22)24-16(2)10-6-8-14-20/h15-16,19-20H,3-14H2,1-2H3
InChIKeyCIIFOSCCAKNXBS-UHFFFAOYSA-N
XLogP2.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxypropan-2-yl 6-hydroxyhexanoate
CID 58519851
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
10-hydroxydecan-2-yl propanoate
CID 123501061
octatriacontan-2-yl dodecanoate
CID 174214599
heptadecan-2-yl tetradecanoate
CID 54293612
5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid
CID 118438083
4-hydroxybutan-2-yl octadecanoate
CID 71324433
6-hydroxyhexan-2-yl acetate
CID 15812148
dioctan-2-yl pentanedioate
CID 71404705
decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)
CID 174472710

Frequently Asked Questions

What is the IUPAC name of bis(6-hydroxyhexan-2-yl) hexanedioate?
The IUPAC name of bis(6-hydroxyhexan-2-yl) hexanedioate (CID 57127239) is bis(6-hydroxyhexan-2-yl) hexanedioate.
What is the SMILES notation for bis(6-hydroxyhexan-2-yl) hexanedioate?
The canonical SMILES for bis(6-hydroxyhexan-2-yl) hexanedioate is CC(CCCCO)OC(=O)CCCCC(=O)OC(C)CCCCO.
What is the InChIKey of bis(6-hydroxyhexan-2-yl) hexanedioate?
The InChIKey is CIIFOSCCAKNXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6/c1-15(9-5-7-13-19)23-17(21)11-3-4-12-18(22)24-16(2)10-6-8-14-20/h15-16,19-20H,3-14H2,1-2H3.
What are the key properties of bis(6-hydroxyhexan-2-yl) hexanedioate?
bis(6-hydroxyhexan-2-yl) hexanedioate has a molecular weight of 346.46 g/mol, XLogP of 2.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-hydroxyhexan-2-yl) hexanedioate is sourced from PubChem (CID 57127239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).