ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene

C13H30O3 — CID 142161080

IUPACethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene
SMILESC=CC.CC.C[C@@H](CO)C(O)CCCCO
InChIInChI=1S/C8H18O3.C3H6.C2H6/c1-7(6-10)8(11)4-2-3-5-9;1-3-2;1-2/h7-11H,2-6H2,1H3;3H,1H2,2H3;1-2H3/t7-,8?;;/m0../s1
InChIKeyBCIYIBYFMQUVNG-LYJMGTGMSA-N
MW234.38 g/mol
LogP2.36
Rot. Bonds6

About ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene

ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene (PubChem CID 142161080) has the molecular formula C13H30O3 and a molecular weight of 234.38 g/mol. Its IUPAC name is ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene.

Molecular Properties

Compound Nameethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene
PubChem CID142161080
Molecular FormulaC13H30O3
Molecular Weight234.38 g/mol
Exact Mass234.22
IUPAC Nameethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene
SMILESC=CC.CC.C[C@@H](CO)C(O)CCCCO
InChIInChI=1S/C8H18O3.C3H6.C2H6/c1-7(6-10)8(11)4-2-3-5-9;1-3-2;1-2/h7-11H,2-6H2,1H3;3H,1H2,2H3;1-2H3/t7-,8?;;/m0../s1
InChIKeyBCIYIBYFMQUVNG-LYJMGTGMSA-N
XLogP2.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyldodecane-1,3-diol
CID 14736951
7-methyloctane-1,6-diol
CID 54253773
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
9-methyldecane-1,8-diol
CID 107094660
propane-1,2-diol;bis(prop-1-ene)
CID 87325568
ethane-1,2-diol;propan-2-ol;prop-1-ene
CID 87786416
nonane-1,2,3,9-tetrol
CID 87488161
dodecane-1,6,7,11-tetrol
CID 88790738
tridecane-1,4,5,13-tetrol
CID 57164237
hept-6-ene-1,5-diol
CID 13479548
nonane-1,5,6-triol
CID 174941867
ethane-1,2-diol;propane-1,3-diol;bis(prop-1-ene)
CID 173377464

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene?
The IUPAC name of ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene (CID 142161080) is ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene.
What is the SMILES notation for ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene?
The canonical SMILES for ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene is C=CC.CC.C[C@@H](CO)C(O)CCCCO.
What is the InChIKey of ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene?
The InChIKey is BCIYIBYFMQUVNG-LYJMGTGMSA-N. The full InChI is InChI=1S/C8H18O3.C3H6.C2H6/c1-7(6-10)8(11)4-2-3-5-9;1-3-2;1-2/h7-11H,2-6H2,1H3;3H,1H2,2H3;1-2H3/t7-,8?;;/m0../s1.
What are the key properties of ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene?
ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene has a molecular weight of 234.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene is sourced from PubChem (CID 142161080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).