hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate

C39H70O7 — CID 168985477

IUPAChexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCOCC(COCc1ccccc1)OCCCCCCO
InChIInChI=1S/C39H70O7/c1-3-5-7-9-10-11-20-28-37(27-19-8-6-4-2)46-39(41)45-32-24-15-14-22-30-42-34-38(44-31-23-13-12-21-29-40)35-43-33-36-25-17-16-18-26-36/h16-18,25-26,37-38,40H,3-15,19-24,27-35H2,1-2H3
InChIKeyBTJRWWFLIOKFGN-UHFFFAOYSA-N
MW650.98 g/mol
LogP10.35
Rot. Bonds34

About hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate

hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate (PubChem CID 168985477) has the molecular formula C39H70O7 and a molecular weight of 650.98 g/mol. Its IUPAC name is hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate.

Molecular Properties

Compound Namehexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate
PubChem CID168985477
Molecular FormulaC39H70O7
Molecular Weight650.98 g/mol
Exact Mass650.51
IUPAC Namehexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCOCC(COCc1ccccc1)OCCCCCCO
InChIInChI=1S/C39H70O7/c1-3-5-7-9-10-11-20-28-37(27-19-8-6-4-2)46-39(41)45-32-24-15-14-22-30-42-34-38(44-31-23-13-12-21-29-40)35-43-33-36-25-17-16-18-26-36/h16-18,25-26,37-38,40H,3-15,19-24,27-35H2,1-2H3
InChIKeyBTJRWWFLIOKFGN-UHFFFAOYSA-N
XLogP10.35
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.98
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate
CID 168985559
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
4-phenylmethoxynonadecan-1-ol
CID 15735676
(7S)-7,10-bis(phenylmethoxy)decan-1-ol
CID 25269371
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282

Frequently Asked Questions

What is the IUPAC name of hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate?
The IUPAC name of hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate (CID 168985477) is hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate.
What is the SMILES notation for hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate?
The canonical SMILES for hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate is CCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCOCC(COCc1ccccc1)OCCCCCCO.
What is the InChIKey of hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate?
The InChIKey is BTJRWWFLIOKFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O7/c1-3-5-7-9-10-11-20-28-37(27-19-8-6-4-2)46-39(41)45-32-24-15-14-22-30-42-34-38(44-31-23-13-12-21-29-40)35-43-33-36-25-17-16-18-26-36/h16-18,25-26,37-38,40H,3-15,19-24,27-35H2,1-2H3.
What are the key properties of hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate?
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate has a molecular weight of 650.98 g/mol, XLogP of 10.35, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate is sourced from PubChem (CID 168985477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).